4-[(1R,2R)-2-(4-chlorophenyl)cyclopropyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C19H17ClN4S — CID 51392270

IUPAC4-[(1R,2R)-2-(4-chlorophenyl)cyclopropyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCc1c(C)sc2ncn3nc([C@@H]4C[C@H]4c4ccc(Cl)cc4)nc3c12
InChIInChI=1S/C19H17ClN4S/c1-3-13-10(2)25-19-16(13)18-22-17(23-24(18)9-21-19)15-8-14(15)11-4-6-12(20)7-5-11/h4-7,9,14-15H,3,8H2,1-2H3/t14-,15+/m0/s1
InChIKeyWBCZDSQWXDWWLV-LSDHHAIUSA-N
MW368.89 g/mol
LogP5.13
Rot. Bonds3

About 4-[(1R,2R)-2-(4-chlorophenyl)cyclopropyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-[(1R,2R)-2-(4-chlorophenyl)cyclopropyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 51392270) has the molecular formula C19H17ClN4S and a molecular weight of 368.89 g/mol. Its IUPAC name is 4-[(1R,2R)-2-(4-chlorophenyl)cyclopropyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-[(1R,2R)-2-(4-chlorophenyl)cyclopropyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID51392270
Molecular FormulaC19H17ClN4S
Molecular Weight368.89 g/mol
Exact Mass368.09
IUPAC Name4-[(1R,2R)-2-(4-chlorophenyl)cyclopropyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCc1c(C)sc2ncn3nc([C@@H]4C[C@H]4c4ccc(Cl)cc4)nc3c12
InChIInChI=1S/C19H17ClN4S/c1-3-13-10(2)25-19-16(13)18-22-17(23-24(18)9-21-19)15-8-14(15)11-4-6-12(20)7-5-11/h4-7,9,14-15H,3,8H2,1-2H3/t14-,15+/m0/s1
InChIKeyWBCZDSQWXDWWLV-LSDHHAIUSA-N
XLogP5.13
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.89
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-2-(4-chlorophenyl)cyclopropyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-[(1R,2R)-2-(4-chlorophenyl)cyclopropyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 51392270) is 4-[(1R,2R)-2-(4-chlorophenyl)cyclopropyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 4-[(1R,2R)-2-(4-chlorophenyl)cyclopropyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-[(1R,2R)-2-(4-chlorophenyl)cyclopropyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is CCc1c(C)sc2ncn3nc([C@@H]4C[C@H]4c4ccc(Cl)cc4)nc3c12.
What is the InChIKey of 4-[(1R,2R)-2-(4-chlorophenyl)cyclopropyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is WBCZDSQWXDWWLV-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H17ClN4S/c1-3-13-10(2)25-19-16(13)18-22-17(23-24(18)9-21-19)15-8-14(15)11-4-6-12(20)7-5-11/h4-7,9,14-15H,3,8H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of 4-[(1R,2R)-2-(4-chlorophenyl)cyclopropyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-[(1R,2R)-2-(4-chlorophenyl)cyclopropyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 368.89 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R)-2-(4-chlorophenyl)cyclopropyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 51392270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).