N-[3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N-methylacetamide

C18H18ClNO2S — CID 53475309

IUPACN-[3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N-methylacetamide
SMILESCC(=O)N(C)c1sc2c(c1C(=O)c1ccc(Cl)cc1)CCCC2
InChIInChI=1S/C18H18ClNO2S/c1-11(21)20(2)18-16(14-5-3-4-6-15(14)23-18)17(22)12-7-9-13(19)10-8-12/h7-10H,3-6H2,1-2H3
InChIKeyCTYNELDFZXOBAL-UHFFFAOYSA-N
MW347.87 g/mol
LogP4.49
Rot. Bonds3

About N-[3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N-methylacetamide

N-[3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N-methylacetamide (PubChem CID 53475309) has the molecular formula C18H18ClNO2S and a molecular weight of 347.87 g/mol. Its IUPAC name is N-[3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N-methylacetamide
PubChem CID53475309
Molecular FormulaC18H18ClNO2S
Molecular Weight347.87 g/mol
Exact Mass347.07
IUPAC NameN-[3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N-methylacetamide
SMILESCC(=O)N(C)c1sc2c(c1C(=O)c1ccc(Cl)cc1)CCCC2
InChIInChI=1S/C18H18ClNO2S/c1-11(21)20(2)18-16(14-5-3-4-6-15(14)23-18)17(22)12-7-9-13(19)10-8-12/h7-10H,3-6H2,1-2H3
InChIKeyCTYNELDFZXOBAL-UHFFFAOYSA-N
XLogP4.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[acetyl(methyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 53475213
N-[3-(4-chlorobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-methoxypropanamide
CID 75404406
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 902348
N-[(4-chlorophenyl)methyl]-2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 167066146
2-[(4-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 827845
methyl 2-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 110825242
ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 987080
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5116116
(3R)-N-[3-(4-chlorobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]oxolane-3-carboxamide
CID 97011801
(2-amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-(4-methylphenyl)methanone
CID 860207
1-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone
CID 86155962
2-[[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9167371

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N-methylacetamide?
The IUPAC name of N-[3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N-methylacetamide (CID 53475309) is N-[3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N-methylacetamide.
What is the SMILES notation for N-[3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N-methylacetamide?
The canonical SMILES for N-[3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N-methylacetamide is CC(=O)N(C)c1sc2c(c1C(=O)c1ccc(Cl)cc1)CCCC2.
What is the InChIKey of N-[3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N-methylacetamide?
The InChIKey is CTYNELDFZXOBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO2S/c1-11(21)20(2)18-16(14-5-3-4-6-15(14)23-18)17(22)12-7-9-13(19)10-8-12/h7-10H,3-6H2,1-2H3.
What are the key properties of N-[3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N-methylacetamide?
N-[3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N-methylacetamide has a molecular weight of 347.87 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N-methylacetamide is sourced from PubChem (CID 53475309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).