3-chloro-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide

C22H15Cl2N3O2S — CID 18376800

IUPAC3-chloro-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIInChI=1S/C22H15Cl2N3O2S/c1-12-6-8-16(15(10-12)21(28)27-18-9-7-13(23)11-25-18)26-22(29)20-19(24)14-4-2-3-5-17(14)30-20/h2-11H,1H3,(H,26,29)(H,25,27,28)
InChIKeyWQKMHPRAHCQDBZ-UHFFFAOYSA-N
MW456.35 g/mol
LogP6.42
Rot. Bonds4

About 3-chloro-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide (PubChem CID 18376800) has the molecular formula C22H15Cl2N3O2S and a molecular weight of 456.35 g/mol. Its IUPAC name is 3-chloro-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide
PubChem CID18376800
Molecular FormulaC22H15Cl2N3O2S
Molecular Weight456.35 g/mol
Exact Mass455.03
IUPAC Name3-chloro-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIInChI=1S/C22H15Cl2N3O2S/c1-12-6-8-16(15(10-12)21(28)27-18-9-7-13(23)11-25-18)26-22(29)20-19(24)14-4-2-3-5-17(14)30-20/h2-11H,1H3,(H,26,29)(H,25,27,28)
InChIKeyWQKMHPRAHCQDBZ-UHFFFAOYSA-N
XLogP6.42
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.35
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide (CID 18376800) is 3-chloro-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide is Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(Cl)cn2)c1.
What is the InChIKey of 3-chloro-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is WQKMHPRAHCQDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N3O2S/c1-12-6-8-16(15(10-12)21(28)27-18-9-7-13(23)11-25-18)26-22(29)20-19(24)14-4-2-3-5-17(14)30-20/h2-11H,1H3,(H,26,29)(H,25,27,28).
What are the key properties of 3-chloro-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 456.35 g/mol, XLogP of 6.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18376800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).