3-chloro-6-methyl-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide

C18H16ClNOS — CID 744646

IUPAC3-chloro-6-methyl-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)NCCc3ccccc3)sc2c1
InChIInChI=1S/C18H16ClNOS/c1-12-7-8-14-15(11-12)22-17(16(14)19)18(21)20-10-9-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,20,21)
InChIKeyMGIQDMGIVQACIP-UHFFFAOYSA-N
MW329.85 g/mol
LogP4.84
Rot. Bonds4

About 3-chloro-6-methyl-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide

3-chloro-6-methyl-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide (PubChem CID 744646) has the molecular formula C18H16ClNOS and a molecular weight of 329.85 g/mol. Its IUPAC name is 3-chloro-6-methyl-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-methyl-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide
PubChem CID744646
Molecular FormulaC18H16ClNOS
Molecular Weight329.85 g/mol
Exact Mass329.06
IUPAC Name3-chloro-6-methyl-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)NCCc3ccccc3)sc2c1
InChIInChI=1S/C18H16ClNOS/c1-12-7-8-14-15(11-12)22-17(16(14)19)18(21)20-10-9-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,20,21)
InChIKeyMGIQDMGIVQACIP-UHFFFAOYSA-N
XLogP4.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methyl-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-methyl-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide (CID 744646) is 3-chloro-6-methyl-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-methyl-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-methyl-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide is Cc1ccc2c(Cl)c(C(=O)NCCc3ccccc3)sc2c1.
What is the InChIKey of 3-chloro-6-methyl-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is MGIQDMGIVQACIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNOS/c1-12-7-8-14-15(11-12)22-17(16(14)19)18(21)20-10-9-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,20,21).
What are the key properties of 3-chloro-6-methyl-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide?
3-chloro-6-methyl-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 329.85 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methyl-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 744646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).