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Chemical ID: 6302607
Chemical ID:
6302607
Name [?]:
ethyl 2-(1,3-dimethylpyrazol-4-yl)carbonylamino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate
SMILES [?]:
CCOC(=O)c1c2c(sc1NC(=O)c3cn(nc3C)C)CCCC2
InChi [?]:
InChI=1/C17H21N3O3S/c1-4-23-17(22)14-11-7-5-6-8-13(11)24-16(14)18-15(21)12-9-20(3)19-10(12)2/h9H,4-8H2,1-3H3,(H,18,21)
InChi Info:
AuxInfo=1/1/N:1,19,20,2,23,22,24,21,15,18,7,14,8,6,12,10,4,11,17,16,13,5,3,9/rA:24nCCOCOCCCSCNCOCCNNCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;d14;s15;s16;s14d17;s18;s16;s8;s21;s22;s7s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H21N3O3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4441 |
Area: | 558.743 |
Solvation: | -3.52443 |
Coulombic: | -43.5663 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 347.433 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.14 |
LogP (Chemaxon): | 2.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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