N-[2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide

C23H24ClN3O2S — CID 112812517

IUPACN-[2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(CNC(=O)c1sc2ccccc2c1Cl)Nc1ccccc1N1CCCCCC1
InChIInChI=1S/C23H24ClN3O2S/c24-21-16-9-3-6-12-19(16)30-22(21)23(29)25-15-20(28)26-17-10-4-5-11-18(17)27-13-7-1-2-8-14-27/h3-6,9-12H,1-2,7-8,13-15H2,(H,25,29)(H,26,28)
InChIKeyUUIMOAQWPMRSGC-UHFFFAOYSA-N
MW441.98 g/mol
LogP5.30
Rot. Bonds5

About N-[2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide

N-[2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 112812517) has the molecular formula C23H24ClN3O2S and a molecular weight of 441.98 g/mol. Its IUPAC name is N-[2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID112812517
Molecular FormulaC23H24ClN3O2S
Molecular Weight441.98 g/mol
Exact Mass441.13
IUPAC NameN-[2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(CNC(=O)c1sc2ccccc2c1Cl)Nc1ccccc1N1CCCCCC1
InChIInChI=1S/C23H24ClN3O2S/c24-21-16-9-3-6-12-19(16)30-22(21)23(29)25-15-20(28)26-17-10-4-5-11-18(17)27-13-7-1-2-8-14-27/h3-6,9-12H,1-2,7-8,13-15H2,(H,25,29)(H,26,28)
InChIKeyUUIMOAQWPMRSGC-UHFFFAOYSA-N
XLogP5.30
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.98
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide (CID 112812517) is N-[2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide is O=C(CNC(=O)c1sc2ccccc2c1Cl)Nc1ccccc1N1CCCCCC1.
What is the InChIKey of N-[2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is UUIMOAQWPMRSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2S/c24-21-16-9-3-6-12-19(16)30-22(21)23(29)25-15-20(28)26-17-10-4-5-11-18(17)27-13-7-1-2-8-14-27/h3-6,9-12H,1-2,7-8,13-15H2,(H,25,29)(H,26,28).
What are the key properties of N-[2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide?
N-[2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 441.98 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 112812517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).