N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide

C21H17ClN2OS — CID 55888833

IUPACN-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C(C1Cc2ccccc2S1)N(Cc1ccccn1)c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN2OS/c22-16-8-10-18(11-9-16)24(14-17-6-3-4-12-23-17)21(25)20-13-15-5-1-2-7-19(15)26-20/h1-12,20H,13-14H2
InChIKeyOCPAOMYVXCFUIC-UHFFFAOYSA-N
MW380.90 g/mol
LogP4.99
Rot. Bonds4

About N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide

N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 55888833) has the molecular formula C21H17ClN2OS and a molecular weight of 380.90 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID55888833
Molecular FormulaC21H17ClN2OS
Molecular Weight380.90 g/mol
Exact Mass380.08
IUPAC NameN-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C(C1Cc2ccccc2S1)N(Cc1ccccn1)c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN2OS/c22-16-8-10-18(11-9-16)24(14-17-6-3-4-12-23-17)21(25)20-13-15-5-1-2-7-19(15)26-20/h1-12,20H,13-14H2
InChIKeyOCPAOMYVXCFUIC-UHFFFAOYSA-N
XLogP4.99
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 55888833) is N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide is O=C(C1Cc2ccccc2S1)N(Cc1ccccn1)c1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is OCPAOMYVXCFUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2OS/c22-16-8-10-18(11-9-16)24(14-17-6-3-4-12-23-17)21(25)20-13-15-5-1-2-7-19(15)26-20/h1-12,20H,13-14H2.
What are the key properties of N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 380.90 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55888833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).