2-chloro-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide

C20H13ClN2OS — CID 5111725

IUPAC2-chloro-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide
SMILESO=C(Nc1nc2c(cc3c4c(cccc42)CC3)s1)c1ccccc1Cl
InChIInChI=1S/C20H13ClN2OS/c21-15-7-2-1-5-13(15)19(24)23-20-22-18-14-6-3-4-11-8-9-12(17(11)14)10-16(18)25-20/h1-7,10H,8-9H2,(H,22,23,24)
InChIKeyNQJRYKNMGRCTLI-UHFFFAOYSA-N
MW364.86 g/mol
LogP5.45
Rot. Bonds2

About 2-chloro-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide

2-chloro-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide (PubChem CID 5111725) has the molecular formula C20H13ClN2OS and a molecular weight of 364.86 g/mol. Its IUPAC name is 2-chloro-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide
PubChem CID5111725
Molecular FormulaC20H13ClN2OS
Molecular Weight364.86 g/mol
Exact Mass364.04
IUPAC Name2-chloro-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide
SMILESO=C(Nc1nc2c(cc3c4c(cccc42)CC3)s1)c1ccccc1Cl
InChIInChI=1S/C20H13ClN2OS/c21-15-7-2-1-5-13(15)19(24)23-20-22-18-14-6-3-4-11-8-9-12(17(11)14)10-16(18)25-20/h1-7,10H,8-9H2,(H,22,23,24)
InChIKeyNQJRYKNMGRCTLI-UHFFFAOYSA-N
XLogP5.45
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.86
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-chloro-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide?
The IUPAC name of 2-chloro-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide (CID 5111725) is 2-chloro-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide.
What is the SMILES notation for 2-chloro-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide?
The canonical SMILES for 2-chloro-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide is O=C(Nc1nc2c(cc3c4c(cccc42)CC3)s1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide?
The InChIKey is NQJRYKNMGRCTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2OS/c21-15-7-2-1-5-13(15)19(24)23-20-22-18-14-6-3-4-11-8-9-12(17(11)14)10-16(18)25-20/h1-7,10H,8-9H2,(H,22,23,24).
What are the key properties of 2-chloro-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide?
2-chloro-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide has a molecular weight of 364.86 g/mol, XLogP of 5.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide is sourced from PubChem (CID 5111725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).