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Chemical ID: 7148097
Chemical ID:
7148097
Name [?]:
ethyl 5-[(3-methoxycarbonyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)carbamoyl]-1-methyl-pyrazole-3-carboxylate
SMILES [?]:
CCOC(=O)c1cc(n(n1)C)C(=O)Nc2c(c3c(s2)CCCC3)C(=O)OC
InChi [?]:
InChI=1/C18H21N3O5S/c1-4-26-17(23)11-9-12(21(2)20-11)15(22)19-16-14(18(24)25-3)10-7-5-6-8-13(10)27-16/h9H,4-8H2,1-3H3,(H,19,22)
InChi Info:
AuxInfo=1/1/N:1,11,27,2,22,21,23,20,7,17,6,8,18,16,12,15,4,24,14,10,9,13,5,25,26,3,19/rA:27nCCOCOCCCNNCCONCCCCSCCCCCOOC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s9;s8;d12;s12;s14;d15;s16;d17;s15s18;s18;s20;s21;s17s22;s16;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21N3O5S |
All Atoms: | 48 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1355 |
Area: | 615.47 |
Solvation: | -4.25125 |
Coulombic: | -65.3007 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 391.443 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.94 |
LogP (Chemaxon): | 2.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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