3-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide

C19H17ClN2O3S — CID 18112348

IUPAC3-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C19H17ClN2O3S/c1-22(11-16(23)21-12-7-9-13(25-2)10-8-12)19(24)18-17(20)14-5-3-4-6-15(14)26-18/h3-10H,11H2,1-2H3,(H,21,23)
InChIKeyMFFGYHMQNNLQIN-UHFFFAOYSA-N
MW388.88 g/mol
LogP4.27
Rot. Bonds5

About 3-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide

3-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 18112348) has the molecular formula C19H17ClN2O3S and a molecular weight of 388.88 g/mol. Its IUPAC name is 3-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID18112348
Molecular FormulaC19H17ClN2O3S
Molecular Weight388.88 g/mol
Exact Mass388.06
IUPAC Name3-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C19H17ClN2O3S/c1-22(11-16(23)21-12-7-9-13(25-2)10-8-12)19(24)18-17(20)14-5-3-4-6-15(14)26-18/h3-10H,11H2,1-2H3,(H,21,23)
InChIKeyMFFGYHMQNNLQIN-UHFFFAOYSA-N
XLogP4.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide (CID 18112348) is 3-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide is COc1ccc(NC(=O)CN(C)C(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of 3-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is MFFGYHMQNNLQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3S/c1-22(11-16(23)21-12-7-9-13(25-2)10-8-12)19(24)18-17(20)14-5-3-4-6-15(14)26-18/h3-10H,11H2,1-2H3,(H,21,23).
What are the key properties of 3-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 388.88 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18112348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).