3,4-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide

C14H11Cl2N3OS — CID 841995

IUPAC3,4-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCn1cc(CNC(=O)c2sc3cccc(Cl)c3c2Cl)cn1
InChIInChI=1S/C14H11Cl2N3OS/c1-19-7-8(6-18-19)5-17-14(20)13-12(16)11-9(15)3-2-4-10(11)21-13/h2-4,6-7H,5H2,1H3,(H,17,20)
InChIKeyWQVVNESXOJZMTN-UHFFFAOYSA-N
MW340.24 g/mol
LogP3.87
Rot. Bonds3

About 3,4-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide

3,4-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 841995) has the molecular formula C14H11Cl2N3OS and a molecular weight of 340.24 g/mol. Its IUPAC name is 3,4-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID841995
Molecular FormulaC14H11Cl2N3OS
Molecular Weight340.24 g/mol
Exact Mass339.00
IUPAC Name3,4-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCn1cc(CNC(=O)c2sc3cccc(Cl)c3c2Cl)cn1
InChIInChI=1S/C14H11Cl2N3OS/c1-19-7-8(6-18-19)5-17-14(20)13-12(16)11-9(15)3-2-4-10(11)21-13/h2-4,6-7H,5H2,1H3,(H,17,20)
InChIKeyWQVVNESXOJZMTN-UHFFFAOYSA-N
XLogP3.87
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,4-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide (CID 841995) is 3,4-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,4-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,4-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide is Cn1cc(CNC(=O)c2sc3cccc(Cl)c3c2Cl)cn1.
What is the InChIKey of 3,4-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is WQVVNESXOJZMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3OS/c1-19-7-8(6-18-19)5-17-14(20)13-12(16)11-9(15)3-2-4-10(11)21-13/h2-4,6-7H,5H2,1H3,(H,17,20).
What are the key properties of 3,4-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide?
3,4-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 340.24 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 841995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).