Chemical ID: 6302607

CCOC(=O)c1c2c(sc1NC(=O)c3cn(nc3C)C)CCCC2
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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