3-chloro-4-methyl-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide

C24H16ClNOS — CID 171987140

IUPAC3-chloro-4-methyl-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide
SMILESCc1cccc2sc(C(=O)Nc3ccc4ccc5ccccc5c4c3)c(Cl)c12
InChIInChI=1S/C24H16ClNOS/c1-14-5-4-8-20-21(14)22(25)23(28-20)24(27)26-17-12-11-16-10-9-15-6-2-3-7-18(15)19(16)13-17/h2-13H,1H3,(H,26,27)
InChIKeyKDUCUHUOAZYPNU-UHFFFAOYSA-N
MW401.92 g/mol
LogP7.42
Rot. Bonds2

About 3-chloro-4-methyl-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide

3-chloro-4-methyl-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide (PubChem CID 171987140) has the molecular formula C24H16ClNOS and a molecular weight of 401.92 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-4-methyl-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide
PubChem CID171987140
Molecular FormulaC24H16ClNOS
Molecular Weight401.92 g/mol
Exact Mass401.06
IUPAC Name3-chloro-4-methyl-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide
SMILESCc1cccc2sc(C(=O)Nc3ccc4ccc5ccccc5c4c3)c(Cl)c12
InChIInChI=1S/C24H16ClNOS/c1-14-5-4-8-20-21(14)22(25)23(28-20)24(27)26-17-12-11-16-10-9-15-6-2-3-7-18(15)19(16)13-17/h2-13H,1H3,(H,26,27)
InChIKeyKDUCUHUOAZYPNU-UHFFFAOYSA-N
XLogP7.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.92
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-fluoro-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide
CID 171987142
3-chloro-N-(2-methylnaphthalen-1-yl)-1-benzothiophene-2-carboxamide
CID 1117397
3-chloro-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide
CID 607033
1-chloro-N-(4-phenoxyphenyl)benzo[e][1]benzothiole-2-carboxamide
CID 19164342
N-(3-benzamido-4-methylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 1348159
3-chloro-N-phenanthren-1-yl-1-benzothiophene-2-carboxamide
CID 10000300
1-chloro-N-(4-sulfamoylphenyl)benzo[e][1]benzothiole-2-carboxamide
CID 19164356
3-chloro-N-naphthalen-2-ylphenanthro[9,10-b]thiophene-2-carboxamide
CID 10320895
3,4-dichloro-N-(4-methyl-3-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 1124678
N-(3-acetylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 681064
1-chloro-N-(2,3-dichlorophenyl)benzo[e][1]benzothiole-2-carboxamide
CID 19164355
3-chloro-N-(2-methylquinolin-8-yl)-1-benzothiophene-2-carboxamide
CID 1012016

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-4-methyl-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide (CID 171987140) is 3-chloro-4-methyl-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-4-methyl-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-4-methyl-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide is Cc1cccc2sc(C(=O)Nc3ccc4ccc5ccccc5c4c3)c(Cl)c12.
What is the InChIKey of 3-chloro-4-methyl-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide?
The InChIKey is KDUCUHUOAZYPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClNOS/c1-14-5-4-8-20-21(14)22(25)23(28-20)24(27)26-17-12-11-16-10-9-15-6-2-3-7-18(15)19(16)13-17/h2-13H,1H3,(H,26,27).
What are the key properties of 3-chloro-4-methyl-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide?
3-chloro-4-methyl-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide has a molecular weight of 401.92 g/mol, XLogP of 7.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 171987140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).