3,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide

C14H11Cl2N3OS — CID 841969

IUPAC3,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCn1cc(CNC(=O)c2sc3cc(Cl)ccc3c2Cl)cn1
InChIInChI=1S/C14H11Cl2N3OS/c1-19-7-8(6-18-19)5-17-14(20)13-12(16)10-3-2-9(15)4-11(10)21-13/h2-4,6-7H,5H2,1H3,(H,17,20)
InChIKeyIWRUYNAWOVHZEW-UHFFFAOYSA-N
MW340.24 g/mol
LogP3.87
Rot. Bonds3

About 3,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 841969) has the molecular formula C14H11Cl2N3OS and a molecular weight of 340.24 g/mol. Its IUPAC name is 3,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID841969
Molecular FormulaC14H11Cl2N3OS
Molecular Weight340.24 g/mol
Exact Mass339.00
IUPAC Name3,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCn1cc(CNC(=O)c2sc3cc(Cl)ccc3c2Cl)cn1
InChIInChI=1S/C14H11Cl2N3OS/c1-19-7-8(6-18-19)5-17-14(20)13-12(16)10-3-2-9(15)4-11(10)21-13/h2-4,6-7H,5H2,1H3,(H,17,20)
InChIKeyIWRUYNAWOVHZEW-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 3,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide (CID 841969) is 3,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide is Cn1cc(CNC(=O)c2sc3cc(Cl)ccc3c2Cl)cn1.
What is the InChIKey of 3,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is IWRUYNAWOVHZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3OS/c1-19-7-8(6-18-19)5-17-14(20)13-12(16)10-3-2-9(15)4-11(10)21-13/h2-4,6-7H,5H2,1H3,(H,17,20).
What are the key properties of 3,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide?
3,6-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 3,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 841969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).