2-benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

C17H17NO4S — CID 817029

IUPAC2-benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
SMILESCC1(C)Cc2c(sc(NC(=O)c3ccccc3)c2C(=O)O)CO1
InChIInChI=1S/C17H17NO4S/c1-17(2)8-11-12(9-22-17)23-15(13(11)16(20)21)18-14(19)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyJWAFAIPREHUNKF-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.55
Rot. Bonds3

About 2-benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

2-benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid (PubChem CID 817029) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid.

Molecular Properties

Compound Name2-benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
PubChem CID817029
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name2-benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
SMILESCC1(C)Cc2c(sc(NC(=O)c3ccccc3)c2C(=O)O)CO1
InChIInChI=1S/C17H17NO4S/c1-17(2)8-11-12(9-22-17)23-15(13(11)16(20)21)18-14(19)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyJWAFAIPREHUNKF-UHFFFAOYSA-N
XLogP3.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4,5,6,7-tetrahydro-2-((2-phenylacetyl)amino)benzo(b)thiophene-3-carboxylate
CID 40409
Cid-1067700
CID 1067700
Ethyl 2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 722860
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((1-oxo-3-phenyl-2-propenyl)amino)-,ethyl ester
CID 1098719
2-(4-Methoxybenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2306193
Methyl 2-benzamido-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 841141
Ethyl 2-cyclopropaneamido-5,5-dimethyl-4H,5H,7H-thieno[2,3-C]pyran-3-carboxylate
CID 935678
2-[[3-Ethoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]benzoic acid
CID 1353096
4-{[4-(4-Isopropylphenyl)-3-(methoxycarbonyl)-5-methyl-2-thienyl]amino}-4-oxo-2-butenoic acid
CID 1002798
4-{[4-(3,4-Dimethylphenyl)-3-(ethoxycarbonyl)-5-methyl-2-thienyl]amino}-4-oxo-2-butenoic acid
CID 1002810
diethyl 2-[(phenylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate
CID 1047282
5,5-Dimethyl-2-[[4-(2-methylpropoxy)benzoyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
CID 1219199

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid?
The IUPAC name of 2-benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid (CID 817029) is 2-benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid.
What is the SMILES notation for 2-benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid?
The canonical SMILES for 2-benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid is CC1(C)Cc2c(sc(NC(=O)c3ccccc3)c2C(=O)O)CO1.
What is the InChIKey of 2-benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid?
The InChIKey is JWAFAIPREHUNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-17(2)8-11-12(9-22-17)23-15(13(11)16(20)21)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-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid?
2-benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid has a molecular weight of 331.39 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid is sourced from PubChem (CID 817029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).