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

C23H14ClNOS — CID 10000300

IUPAC3-chloro-N-phenanthren-1-yl-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cccc2c1ccc1ccccc12)c1sc2ccccc2c1Cl
InChIInChI=1S/C23H14ClNOS/c24-21-18-8-3-4-11-20(18)27-22(21)23(26)25-19-10-5-9-16-15-7-2-1-6-14(15)12-13-17(16)19/h1-13H,(H,25,26)
InChIKeyQICIMWPEQYRACY-UHFFFAOYSA-N
MW387.89 g/mol
LogP7.11
Rot. Bonds2

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

3-chloro-N-phenanthren-1-yl-1-benzothiophene-2-carboxamide (PubChem CID 10000300) has the molecular formula C23H14ClNOS and a molecular weight of 387.89 g/mol. Its IUPAC name is 3-chloro-N-phenanthren-1-yl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-phenanthren-1-yl-1-benzothiophene-2-carboxamide
PubChem CID10000300
Molecular FormulaC23H14ClNOS
Molecular Weight387.89 g/mol
Exact Mass387.05
IUPAC Name3-chloro-N-phenanthren-1-yl-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cccc2c1ccc1ccccc12)c1sc2ccccc2c1Cl
InChIInChI=1S/C23H14ClNOS/c24-21-18-8-3-4-11-20(18)27-22(21)23(26)25-19-10-5-9-16-15-7-2-1-6-14(15)12-13-17(16)19/h1-13H,(H,25,26)
InChIKeyQICIMWPEQYRACY-UHFFFAOYSA-N
XLogP7.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.89
LogP ≤ 57.11
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

3,6-dichloro-N-naphthalen-1-yl-1-benzothiophene-2-carboxamide
CID 3114628
3-chloro-N-(2-methylquinolin-8-yl)-1-benzothiophene-2-carboxamide
CID 1012016
N-(2-bromophenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 606808
3-chloro-N-(2-methylnaphthalen-1-yl)-1-benzothiophene-2-carboxamide
CID 1117397
3-chloro-N-[2-(phenylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 1010573
1-chloro-N-(2,3-dichlorophenyl)benzo[e][1]benzothiole-2-carboxamide
CID 19164355
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
3-chloro-N-[2-(dimethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 4942446
3-chloro-N-(3-chloro-2-piperidin-1-ylphenyl)-1-benzothiophene-2-carboxamide
CID 4643285
3-chloro-N-[2-(prop-2-enylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 3161672
3-chloro-4-methyl-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide
CID 171987140
3-chloro-N-(3-hydroxyphenyl)-1-benzothiophene-2-carboxamide
CID 78796805

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-phenanthren-1-yl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-phenanthren-1-yl-1-benzothiophene-2-carboxamide (CID 10000300) is 3-chloro-N-phenanthren-1-yl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-phenanthren-1-yl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-phenanthren-1-yl-1-benzothiophene-2-carboxamide is O=C(Nc1cccc2c1ccc1ccccc12)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-phenanthren-1-yl-1-benzothiophene-2-carboxamide?
The InChIKey is QICIMWPEQYRACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClNOS/c24-21-18-8-3-4-11-20(18)27-22(21)23(26)25-19-10-5-9-16-15-7-2-1-6-14(15)12-13-17(16)19/h1-13H,(H,25,26).
What are the key properties of 3-chloro-N-phenanthren-1-yl-1-benzothiophene-2-carboxamide?
3-chloro-N-phenanthren-1-yl-1-benzothiophene-2-carboxamide has a molecular weight of 387.89 g/mol, XLogP of 7.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-phenanthren-1-yl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 10000300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).