N-[3-chloro-4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]-2-phenylbenzamide

C29H21ClN4O2S — CID 10098338

IUPACN-[3-chloro-4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]-2-phenylbenzamide
SMILESO=C(Nc1ccc(C(=O)N2CCc3cn[nH]c3-c3sccc32)c(Cl)c1)c1ccccc1-c1ccccc1
InChIInChI=1S/C29H21ClN4O2S/c30-24-16-20(32-28(35)22-9-5-4-8-21(22)18-6-2-1-3-7-18)10-11-23(24)29(36)34-14-12-19-17-31-33-26(19)27-25(34)13-15-37-27/h1-11,13,15-17H,12,14H2,(H,31,33)(H,32,35)
InChIKeyKMJRJTUFQCNYNM-UHFFFAOYSA-N
MW525.03 g/mol
LogP6.91
Rot. Bonds4

About N-[3-chloro-4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]-2-phenylbenzamide

N-[3-chloro-4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]-2-phenylbenzamide (PubChem CID 10098338) has the molecular formula C29H21ClN4O2S and a molecular weight of 525.03 g/mol. Its IUPAC name is N-[3-chloro-4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]-2-phenylbenzamide
PubChem CID10098338
Molecular FormulaC29H21ClN4O2S
Molecular Weight525.03 g/mol
Exact Mass524.11
IUPAC NameN-[3-chloro-4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]-2-phenylbenzamide
SMILESO=C(Nc1ccc(C(=O)N2CCc3cn[nH]c3-c3sccc32)c(Cl)c1)c1ccccc1-c1ccccc1
InChIInChI=1S/C29H21ClN4O2S/c30-24-16-20(32-28(35)22-9-5-4-8-21(22)18-6-2-1-3-7-18)10-11-23(24)29(36)34-14-12-19-17-31-33-26(19)27-25(34)13-15-37-27/h1-11,13,15-17H,12,14H2,(H,31,33)(H,32,35)
InChIKeyKMJRJTUFQCNYNM-UHFFFAOYSA-N
XLogP6.91
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.03
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(4,5-Dihydropyrazolo[3,4-d]thieno[3,2-b]azepin-6(1H)-yl)carbonyl]-3-chlorophenyl]-5-fluoro-2-methylbenzamide
CID 9805201
2-Chloro-N-[4-(4,5-dihydro-2H-9-thia-1,2,6-triaza-cyclopenta[e]azulene-6-carbonyl)-phenyl]-4-fluoro-benzamide
CID 19699060
N-[4-[(4,5-Dihydropyrazolo[3,4-d] thieno[3,2-b]azepin-6(1H)-yl)carbonyl]-3-chlorophenyl]-5-chloro-2-fluorobenzamide
CID 19699076
N-[4-(4,5-Dihydro-2H-9-thia-1,2,6-triaza-cyclopenta[e]azulene-6-carbonyl)-phenyl]-2-methyl-benzamide
CID 19699093
N-[4-(4,5-Dihydro-2H-9-thia-1,2,6-triaza-cyclopenta[e]azulene-6-carbonyl)-phenyl]-5-fluoro-2-methyl-benzamide
CID 19699097
Cyclohexanecarboxylic acid [4-(2-methyl-4,5-dihydro-2H-9-thia-1,2,6-triaza-cyclopenta[e]azulene-6-carbonyl)-phenyl]-amide
CID 19699114
2,4-Dichloro-N-[4-(2-methyl-4,5-dihydro-2H-9-thia-1,2,6-triaza-cyclopenta[e]azulene-6-carbonyl)-phenyl]-benzamide
CID 19699133
2-Methyl-N-[4-(2-methyl-4,5-dihydro-2H-9-thia-1,2,6-triaza-cyclopenta[e]azulene-6-carbonyl)-phenyl]-benzamide
CID 44374839
2-methyl-N-[4-[4-(2-methylbenzoyl)-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl]phenyl]benzamide
CID 44374819
N-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide
CID 44213418
2-chloro-5-fluoro-N-[4-(4-thia-1,8,13-triazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraene-8-carbonyl)phenyl]benzamide
CID 18933099
2-chloro-N-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-4-fluorobenzamide
CID 18940513

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]-2-phenylbenzamide?
The IUPAC name of N-[3-chloro-4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]-2-phenylbenzamide (CID 10098338) is N-[3-chloro-4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]-2-phenylbenzamide.
What is the SMILES notation for N-[3-chloro-4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]-2-phenylbenzamide?
The canonical SMILES for N-[3-chloro-4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]-2-phenylbenzamide is O=C(Nc1ccc(C(=O)N2CCc3cn[nH]c3-c3sccc32)c(Cl)c1)c1ccccc1-c1ccccc1.
What is the InChIKey of N-[3-chloro-4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]-2-phenylbenzamide?
The InChIKey is KMJRJTUFQCNYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClN4O2S/c30-24-16-20(32-28(35)22-9-5-4-8-21(22)18-6-2-1-3-7-18)10-11-23(24)29(36)34-14-12-19-17-31-33-26(19)27-25(34)13-15-37-27/h1-11,13,15-17H,12,14H2,(H,31,33)(H,32,35).
What are the key properties of N-[3-chloro-4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]-2-phenylbenzamide?
N-[3-chloro-4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]-2-phenylbenzamide has a molecular weight of 525.03 g/mol, XLogP of 6.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]-2-phenylbenzamide is sourced from PubChem (CID 10098338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).