2-benzamido-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxylic acid

C17H17NO3S — CID 139396783

IUPAC2-benzamido-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(NC(=O)c3ccccc3)c(C(=O)O)c21
InChIInChI=1S/C17H17NO3S/c1-17(2)9-8-11-13(17)12(16(20)21)15(22-11)18-14(19)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyWRUNQVRGYPFMGE-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.92
Rot. Bonds3

About 2-benzamido-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxylic acid

2-benzamido-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxylic acid (PubChem CID 139396783) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-benzamido-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-benzamido-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxylic acid
PubChem CID139396783
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name2-benzamido-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(NC(=O)c3ccccc3)c(C(=O)O)c21
InChIInChI=1S/C17H17NO3S/c1-17(2)9-8-11-13(17)12(16(20)21)15(22-11)18-14(19)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyWRUNQVRGYPFMGE-UHFFFAOYSA-N
XLogP3.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-benzamido-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carboxylate
CID 139391610
2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2792088
5,5-dimethyl-2-[[3-(methylaminomethyl)benzoyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399107
2-benzamido-6-propan-2-yloxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 139403790
2-[(3-acetamidobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 28859200
5,5-dimethyl-2-[[2-methyl-6-(methylaminomethyl)benzoyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399327
2-[[2-(aminomethyl)-3-fluorobenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130240516
(5R)-2-benzamido-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6991855
2-[(4-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 827845
N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
CID 833794
2-(benzoylcarbamothioylamino)spiro[4,7-dihydrothieno[2,3-c]pyran-5,1'-cyclopentane]-3-carboxylic acid
CID 53377403
2-[(4-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 760014

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxylic acid?
The IUPAC name of 2-benzamido-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxylic acid (CID 139396783) is 2-benzamido-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-benzamido-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxylic acid?
The canonical SMILES for 2-benzamido-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxylic acid is CC1(C)CCc2sc(NC(=O)c3ccccc3)c(C(=O)O)c21.
What is the InChIKey of 2-benzamido-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxylic acid?
The InChIKey is WRUNQVRGYPFMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-17(2)9-8-11-13(17)12(16(20)21)15(22-11)18-14(19)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-benzamido-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxylic acid?
2-benzamido-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxylic acid has a molecular weight of 315.39 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxylic acid is sourced from PubChem (CID 139396783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).