6-methyl-2-[(5-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C16H17NO4S — CID 3534903

IUPAC6-methyl-2-[(5-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCC(C)C3)o1
InChIInChI=1S/C16H17NO4S/c1-8-3-5-10-12(7-8)22-15(13(10)16(19)20)17-14(18)11-6-4-9(2)21-11/h4,6,8H,3,5,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyMINMSVKRWFZVNI-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.72
Rot. Bonds3

About 6-methyl-2-[(5-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

6-methyl-2-[(5-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 3534903) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 6-methyl-2-[(5-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-[(5-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID3534903
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name6-methyl-2-[(5-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCC(C)C3)o1
InChIInChI=1S/C16H17NO4S/c1-8-3-5-10-12(7-8)22-15(13(10)16(19)20)17-14(18)11-6-4-9(2)21-11/h4,6,8H,3,5,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyMINMSVKRWFZVNI-UHFFFAOYSA-N
XLogP3.72
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-methyl-2-[(5-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid with MolForge

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Related Compounds

2-(4-Methoxybenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2306193
6-t-Butyl-2-(furan-2-carboxamido)-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carboxylic acid
CID 2898877
2-[(5-Methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 675357
2-(Furan-2-amido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 4346283
N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 7190235
Isopropyl 2-(2-furoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 673536
2-(2-furoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 675359
4-(4-Fluorophenyl)-2-(furan-2-carboxamido)thiophene-3-carboxylic acid
CID 2059539
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carboxamide
CID 667938
2-[[2-furanyl(oxo)methyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid methyl ester
CID 718799
N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-benzofuran-2-carboxamide
CID 2439735
dimethyl 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 2787417

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(5-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 6-methyl-2-[(5-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 3534903) is 6-methyl-2-[(5-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 6-methyl-2-[(5-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 6-methyl-2-[(5-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is Cc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCC(C)C3)o1.
What is the InChIKey of 6-methyl-2-[(5-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is MINMSVKRWFZVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-8-3-5-10-12(7-8)22-15(13(10)16(19)20)17-14(18)11-6-4-9(2)21-11/h4,6,8H,3,5,7H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 6-methyl-2-[(5-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
6-methyl-2-[(5-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 319.38 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(5-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 3534903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).