3-chloro-N-(5-methoxy-2-methylphenyl)-N-(quinolin-2-ylmethyl)-1-benzothiophene-2-carboxamide

C27H21ClN2O2S — CID 71136626

IUPAC3-chloro-N-(5-methoxy-2-methylphenyl)-N-(quinolin-2-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(C)c(N(Cc2ccc3ccccc3n2)C(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C27H21ClN2O2S/c1-17-11-14-20(32-2)15-23(17)30(16-19-13-12-18-7-3-5-9-22(18)29-19)27(31)26-25(28)21-8-4-6-10-24(21)33-26/h3-15H,16H2,1-2H3
InChIKeyVSMXBFAWVWAJTD-UHFFFAOYSA-N
MW473.00 g/mol
LogP7.27
Rot. Bonds5

About 3-chloro-N-(5-methoxy-2-methylphenyl)-N-(quinolin-2-ylmethyl)-1-benzothiophene-2-carboxamide

3-chloro-N-(5-methoxy-2-methylphenyl)-N-(quinolin-2-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 71136626) has the molecular formula C27H21ClN2O2S and a molecular weight of 473.00 g/mol. Its IUPAC name is 3-chloro-N-(5-methoxy-2-methylphenyl)-N-(quinolin-2-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(5-methoxy-2-methylphenyl)-N-(quinolin-2-ylmethyl)-1-benzothiophene-2-carboxamide
PubChem CID71136626
Molecular FormulaC27H21ClN2O2S
Molecular Weight473.00 g/mol
Exact Mass472.10
IUPAC Name3-chloro-N-(5-methoxy-2-methylphenyl)-N-(quinolin-2-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(C)c(N(Cc2ccc3ccccc3n2)C(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C27H21ClN2O2S/c1-17-11-14-20(32-2)15-23(17)30(16-19-13-12-18-7-3-5-9-22(18)29-19)27(31)26-25(28)21-8-4-6-10-24(21)33-26/h3-15H,16H2,1-2H3
InChIKeyVSMXBFAWVWAJTD-UHFFFAOYSA-N
XLogP7.27
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.00
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(5-methoxy-2-methylphenyl)-N-(quinolin-2-ylmethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(5-methoxy-2-methylphenyl)-N-(quinolin-2-ylmethyl)-1-benzothiophene-2-carboxamide (CID 71136626) is 3-chloro-N-(5-methoxy-2-methylphenyl)-N-(quinolin-2-ylmethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(5-methoxy-2-methylphenyl)-N-(quinolin-2-ylmethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(5-methoxy-2-methylphenyl)-N-(quinolin-2-ylmethyl)-1-benzothiophene-2-carboxamide is COc1ccc(C)c(N(Cc2ccc3ccccc3n2)C(=O)c2sc3ccccc3c2Cl)c1.
What is the InChIKey of 3-chloro-N-(5-methoxy-2-methylphenyl)-N-(quinolin-2-ylmethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is VSMXBFAWVWAJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O2S/c1-17-11-14-20(32-2)15-23(17)30(16-19-13-12-18-7-3-5-9-22(18)29-19)27(31)26-25(28)21-8-4-6-10-24(21)33-26/h3-15H,16H2,1-2H3.
What are the key properties of 3-chloro-N-(5-methoxy-2-methylphenyl)-N-(quinolin-2-ylmethyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(5-methoxy-2-methylphenyl)-N-(quinolin-2-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 473.00 g/mol, XLogP of 7.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(5-methoxy-2-methylphenyl)-N-(quinolin-2-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71136626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).