(6R)-2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C15H15NO4S — CID 2132678

IUPAC(6R)-2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESC[C@@H]1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)O)C1
InChIInChI=1S/C15H15NO4S/c1-8-4-5-9-11(7-8)21-14(12(9)15(18)19)16-13(17)10-3-2-6-20-10/h2-3,6,8H,4-5,7H2,1H3,(H,16,17)(H,18,19)/t8-/m1/s1
InChIKeyBCNYNLZUUAPJGS-MRVPVSSYSA-N
MW305.35 g/mol
LogP3.42
Rot. Bonds3

About (6R)-2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

(6R)-2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 2132678) has the molecular formula C15H15NO4S and a molecular weight of 305.35 g/mol. Its IUPAC name is (6R)-2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID2132678
Molecular FormulaC15H15NO4S
Molecular Weight305.35 g/mol
Exact Mass305.07
IUPAC Name(6R)-2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESC[C@@H]1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)O)C1
InChIInChI=1S/C15H15NO4S/c1-8-4-5-9-11(7-8)21-14(12(9)15(18)19)16-13(17)10-3-2-6-20-10/h2-3,6,8H,4-5,7H2,1H3,(H,16,17)(H,18,19)/t8-/m1/s1
InChIKeyBCNYNLZUUAPJGS-MRVPVSSYSA-N
XLogP3.42
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6R)-2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[(6S)-3-(diethylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 1002857
N-[3-[(2,6-dimethylphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2936764
2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2792088
N-[3-[(4-bromophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2854068
N-[(6S)-3-(furan-2-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1,2-oxazole-5-carboxamide
CID 95608703
N-[1-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 4784935
N-[(2S)-1-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 7873318
[2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 4844253
N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]furan-2-carboxamide
CID 812570
N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carboxamide
CID 2930784
N-[6-tert-butyl-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 4182834
ethyl 2-[[2-[2-(furan-2-carbonylamino)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42963829

Frequently Asked Questions

What is the IUPAC name of (6R)-2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of (6R)-2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 2132678) is (6R)-2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for (6R)-2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for (6R)-2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is C[C@@H]1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)O)C1.
What is the InChIKey of (6R)-2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is BCNYNLZUUAPJGS-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-8-4-5-9-11(7-8)21-14(12(9)15(18)19)16-13(17)10-3-2-6-20-10/h2-3,6,8H,4-5,7H2,1H3,(H,16,17)(H,18,19)/t8-/m1/s1.
What are the key properties of (6R)-2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
(6R)-2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 305.35 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 2132678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).