3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide

C18H16ClNO3S — CID 23654864

IUPAC3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2sc3ccccc3c2Cl)c(OC)c1
InChIInChI=1S/C18H16ClNO3S/c1-22-12-8-7-11(14(9-12)23-2)10-20-18(21)17-16(19)13-5-3-4-6-15(13)24-17/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyMMUKFXCFLFBGDG-UHFFFAOYSA-N
MW361.85 g/mol
LogP4.50
Rot. Bonds5

About 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 23654864) has the molecular formula C18H16ClNO3S and a molecular weight of 361.85 g/mol. Its IUPAC name is 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID23654864
Molecular FormulaC18H16ClNO3S
Molecular Weight361.85 g/mol
Exact Mass361.05
IUPAC Name3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2sc3ccccc3c2Cl)c(OC)c1
InChIInChI=1S/C18H16ClNO3S/c1-22-12-8-7-11(14(9-12)23-2)10-20-18(21)17-16(19)13-5-3-4-6-15(13)24-17/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyMMUKFXCFLFBGDG-UHFFFAOYSA-N
XLogP4.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 23654372
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 23654865
3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 2564536
3-chloro-4-(difluoromethoxy)-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 23653649
N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-benzothiophene-2-carbothioamide
CID 87817196
N-benzyl-3-chloro-1-benzothiophene-2-carboxamide
CID 675718
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 80619175
3-chloro-N-[2-(2-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 3937071
3-chloro-5-methoxy-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide
CID 19225626
3-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 27335326
N-[(2,4-dimethoxyphenyl)methyl]-3-[(2-phenylacetyl)amino]propanamide
CID 46590301

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 23654864) is 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide is COc1ccc(CNC(=O)c2sc3ccccc3c2Cl)c(OC)c1.
What is the InChIKey of 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is MMUKFXCFLFBGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3S/c1-22-12-8-7-11(14(9-12)23-2)10-20-18(21)17-16(19)13-5-3-4-6-15(13)24-17/h3-9H,10H2,1-2H3,(H,20,21).
What are the key properties of 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 361.85 g/mol, XLogP of 4.50, 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-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 23654864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).