2-chloro-N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]thiophene-3-carboxamide

C23H16ClN5O2S — CID 22099784

IUPAC2-chloro-N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]thiophene-3-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2Cc3cccnc3Nc3ccccc32)cn1)c1ccsc1Cl
InChIInChI=1S/C23H16ClN5O2S/c24-20-16(9-11-32-20)22(30)28-19-8-7-14(12-26-19)23(31)29-13-15-4-3-10-25-21(15)27-17-5-1-2-6-18(17)29/h1-12H,13H2,(H,25,27)(H,26,28,30)
InChIKeyKYGIUTPMJHZKLA-UHFFFAOYSA-N
MW461.93 g/mol
LogP5.35
Rot. Bonds3

About 2-chloro-N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]thiophene-3-carboxamide

2-chloro-N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]thiophene-3-carboxamide (PubChem CID 22099784) has the molecular formula C23H16ClN5O2S and a molecular weight of 461.93 g/mol. Its IUPAC name is 2-chloro-N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]thiophene-3-carboxamide
PubChem CID22099784
Molecular FormulaC23H16ClN5O2S
Molecular Weight461.93 g/mol
Exact Mass461.07
IUPAC Name2-chloro-N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]thiophene-3-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2Cc3cccnc3Nc3ccccc32)cn1)c1ccsc1Cl
InChIInChI=1S/C23H16ClN5O2S/c24-20-16(9-11-32-20)22(30)28-19-8-7-14(12-26-19)23(31)29-13-15-4-3-10-25-21(15)27-17-5-1-2-6-18(17)29/h1-12H,13H2,(H,25,27)(H,26,28,30)
InChIKeyKYGIUTPMJHZKLA-UHFFFAOYSA-N
XLogP5.35
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.93
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-Chloro-2-ethyl-9-methyl-13-[(pyridin-4-ylsulfanyl)methyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470708
8-Heteroarylthiomethyldipyridodiazepinone deriv. 10
CID 515044
N-(5-chloropyridin-2-yl)-2-[((4-((4-methylpiperazin-1-yl)methyl)chlorothiophen-2-yl)carbonyl)amino]-5-chlorobenzamide
CID 16731823
5-Chloro-2-ethyl-9-methyl-13-[(phenylamino)methyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470669
5-Chloro-2-ethyl-9-methyl-13-[(phenylsulfanyl)methyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470704
13-[(Benzenesulfinyl)methyl]-5-chloro-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470705
13-[(Benzenesulfonyl)methyl]-5-chloro-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470706
Dipyridodiazepinone deriv. 44
CID 463564
Dipyridodiazepinone deriv. 45
CID 463565
8-Heteroarylthiomethyldipyridodiazepinone deriv. 11
CID 515045
8-Heteroarylthiomethyldipyridodiazepinone deriv. 12
CID 515046
8-Heteroarylthiomethyldipyridodiazepinone deriv. 6
CID 515047

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]thiophene-3-carboxamide?
The IUPAC name of 2-chloro-N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]thiophene-3-carboxamide (CID 22099784) is 2-chloro-N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]thiophene-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]thiophene-3-carboxamide?
The canonical SMILES for 2-chloro-N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]thiophene-3-carboxamide is O=C(Nc1ccc(C(=O)N2Cc3cccnc3Nc3ccccc32)cn1)c1ccsc1Cl.
What is the InChIKey of 2-chloro-N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]thiophene-3-carboxamide?
The InChIKey is KYGIUTPMJHZKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN5O2S/c24-20-16(9-11-32-20)22(30)28-19-8-7-14(12-26-19)23(31)29-13-15-4-3-10-25-21(15)27-17-5-1-2-6-18(17)29/h1-12H,13H2,(H,25,27)(H,26,28,30).
What are the key properties of 2-chloro-N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]thiophene-3-carboxamide?
2-chloro-N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]thiophene-3-carboxamide has a molecular weight of 461.93 g/mol, XLogP of 5.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]thiophene-3-carboxamide is sourced from PubChem (CID 22099784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).