3,6-dichloro-N-cyclohexyl-N-pyridin-2-yl-1-benzothiophene-2-carboxamide

C20H18Cl2N2OS — CID 5071423

IUPAC3,6-dichloro-N-cyclohexyl-N-pyridin-2-yl-1-benzothiophene-2-carboxamide
SMILESO=C(c1sc2cc(Cl)ccc2c1Cl)N(c1ccccn1)C1CCCCC1
InChIInChI=1S/C20H18Cl2N2OS/c21-13-9-10-15-16(12-13)26-19(18(15)22)20(25)24(14-6-2-1-3-7-14)17-8-4-5-11-23-17/h4-5,8-12,14H,1-3,6-7H2
InChIKeyPDWYXBQUNQIELG-UHFFFAOYSA-N
MW405.35 g/mol
LogP6.58
Rot. Bonds3

About 3,6-dichloro-N-cyclohexyl-N-pyridin-2-yl-1-benzothiophene-2-carboxamide

3,6-dichloro-N-cyclohexyl-N-pyridin-2-yl-1-benzothiophene-2-carboxamide (PubChem CID 5071423) has the molecular formula C20H18Cl2N2OS and a molecular weight of 405.35 g/mol. Its IUPAC name is 3,6-dichloro-N-cyclohexyl-N-pyridin-2-yl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-cyclohexyl-N-pyridin-2-yl-1-benzothiophene-2-carboxamide
PubChem CID5071423
Molecular FormulaC20H18Cl2N2OS
Molecular Weight405.35 g/mol
Exact Mass404.05
IUPAC Name3,6-dichloro-N-cyclohexyl-N-pyridin-2-yl-1-benzothiophene-2-carboxamide
SMILESO=C(c1sc2cc(Cl)ccc2c1Cl)N(c1ccccn1)C1CCCCC1
InChIInChI=1S/C20H18Cl2N2OS/c21-13-9-10-15-16(12-13)26-19(18(15)22)20(25)24(14-6-2-1-3-7-14)17-8-4-5-11-23-17/h4-5,8-12,14H,1-3,6-7H2
InChIKeyPDWYXBQUNQIELG-UHFFFAOYSA-N
XLogP6.58
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.35
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-cyclohexyl-N-pyridin-2-yl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-cyclohexyl-N-pyridin-2-yl-1-benzothiophene-2-carboxamide (CID 5071423) is 3,6-dichloro-N-cyclohexyl-N-pyridin-2-yl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-cyclohexyl-N-pyridin-2-yl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-cyclohexyl-N-pyridin-2-yl-1-benzothiophene-2-carboxamide is O=C(c1sc2cc(Cl)ccc2c1Cl)N(c1ccccn1)C1CCCCC1.
What is the InChIKey of 3,6-dichloro-N-cyclohexyl-N-pyridin-2-yl-1-benzothiophene-2-carboxamide?
The InChIKey is PDWYXBQUNQIELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2OS/c21-13-9-10-15-16(12-13)26-19(18(15)22)20(25)24(14-6-2-1-3-7-14)17-8-4-5-11-23-17/h4-5,8-12,14H,1-3,6-7H2.
What are the key properties of 3,6-dichloro-N-cyclohexyl-N-pyridin-2-yl-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-cyclohexyl-N-pyridin-2-yl-1-benzothiophene-2-carboxamide has a molecular weight of 405.35 g/mol, XLogP of 6.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-cyclohexyl-N-pyridin-2-yl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 5071423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).