6-amino-N-(2-chlorophenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide

C20H20ClN3OS — CID 1025279

IUPAC6-amino-N-(2-chlorophenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
SMILESNc1c(C(=O)Nc2ccccc2Cl)sc2nc3c(cc12)CCCCCC3
InChIInChI=1S/C20H20ClN3OS/c21-14-8-5-6-10-16(14)23-19(25)18-17(22)13-11-12-7-3-1-2-4-9-15(12)24-20(13)26-18/h5-6,8,10-11H,1-4,7,9,22H2,(H,23,25)
InChIKeyLOCUPUCGSDKJSM-UHFFFAOYSA-N
MW385.92 g/mol
LogP5.44
Rot. Bonds2

About 6-amino-N-(2-chlorophenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide

6-amino-N-(2-chlorophenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide (PubChem CID 1025279) has the molecular formula C20H20ClN3OS and a molecular weight of 385.92 g/mol. Its IUPAC name is 6-amino-N-(2-chlorophenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-(2-chlorophenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
PubChem CID1025279
Molecular FormulaC20H20ClN3OS
Molecular Weight385.92 g/mol
Exact Mass385.10
IUPAC Name6-amino-N-(2-chlorophenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
SMILESNc1c(C(=O)Nc2ccccc2Cl)sc2nc3c(cc12)CCCCCC3
InChIInChI=1S/C20H20ClN3OS/c21-14-8-5-6-10-16(14)23-19(25)18-17(22)13-11-12-7-3-1-2-4-9-15(12)24-20(13)26-18/h5-6,8,10-11H,1-4,7,9,22H2,(H,23,25)
InChIKeyLOCUPUCGSDKJSM-UHFFFAOYSA-N
XLogP5.44
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.92
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(2-chlorophenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide?
The IUPAC name of 6-amino-N-(2-chlorophenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide (CID 1025279) is 6-amino-N-(2-chlorophenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide.
What is the SMILES notation for 6-amino-N-(2-chlorophenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide?
The canonical SMILES for 6-amino-N-(2-chlorophenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide is Nc1c(C(=O)Nc2ccccc2Cl)sc2nc3c(cc12)CCCCCC3.
What is the InChIKey of 6-amino-N-(2-chlorophenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide?
The InChIKey is LOCUPUCGSDKJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3OS/c21-14-8-5-6-10-16(14)23-19(25)18-17(22)13-11-12-7-3-1-2-4-9-15(12)24-20(13)26-18/h5-6,8,10-11H,1-4,7,9,22H2,(H,23,25).
What are the key properties of 6-amino-N-(2-chlorophenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide?
6-amino-N-(2-chlorophenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide has a molecular weight of 385.92 g/mol, XLogP of 5.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(2-chlorophenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide is sourced from PubChem (CID 1025279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).