3-chloro-6-methoxy-N-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide

C15H18ClN3O2S — CID 2225376

IUPAC3-chloro-6-methoxy-N-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)NN3CCN(C)CC3)sc2c1
InChIInChI=1S/C15H18ClN3O2S/c1-18-5-7-19(8-6-18)17-15(20)14-13(16)11-4-3-10(21-2)9-12(11)22-14/h3-4,9H,5-8H2,1-2H3,(H,17,20)
InChIKeyNJGFDHQBEXHXPZ-UHFFFAOYSA-N
MW339.85 g/mol
LogP2.46
Rot. Bonds3

About 3-chloro-6-methoxy-N-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide

3-chloro-6-methoxy-N-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide (PubChem CID 2225376) has the molecular formula C15H18ClN3O2S and a molecular weight of 339.85 g/mol. Its IUPAC name is 3-chloro-6-methoxy-N-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-methoxy-N-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide
PubChem CID2225376
Molecular FormulaC15H18ClN3O2S
Molecular Weight339.85 g/mol
Exact Mass339.08
IUPAC Name3-chloro-6-methoxy-N-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)NN3CCN(C)CC3)sc2c1
InChIInChI=1S/C15H18ClN3O2S/c1-18-5-7-19(8-6-18)17-15(20)14-13(16)11-4-3-10(21-2)9-12(11)22-14/h3-4,9H,5-8H2,1-2H3,(H,17,20)
InChIKeyNJGFDHQBEXHXPZ-UHFFFAOYSA-N
XLogP2.46
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methoxy-N-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-methoxy-N-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide (CID 2225376) is 3-chloro-6-methoxy-N-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-methoxy-N-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-methoxy-N-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide is COc1ccc2c(Cl)c(C(=O)NN3CCN(C)CC3)sc2c1.
What is the InChIKey of 3-chloro-6-methoxy-N-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is NJGFDHQBEXHXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2S/c1-18-5-7-19(8-6-18)17-15(20)14-13(16)11-4-3-10(21-2)9-12(11)22-14/h3-4,9H,5-8H2,1-2H3,(H,17,20).
What are the key properties of 3-chloro-6-methoxy-N-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide?
3-chloro-6-methoxy-N-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 339.85 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methoxy-N-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2225376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).