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

C15H15NO4S — CID 675357

IUPAC2-[(5-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCCC3)o1
InChIInChI=1S/C15H15NO4S/c1-8-6-7-10(20-8)13(17)16-14-12(15(18)19)9-4-2-3-5-11(9)21-14/h6-7H,2-5H2,1H3,(H,16,17)(H,18,19)
InChIKeyBBVJBJSJRUEXJN-UHFFFAOYSA-N
MW305.35 g/mol
LogP3.48
Rot. Bonds3

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

2-[(5-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 675357) has the molecular formula C15H15NO4S and a molecular weight of 305.35 g/mol. Its IUPAC name is 2-[(5-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(5-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID675357
Molecular FormulaC15H15NO4S
Molecular Weight305.35 g/mol
Exact Mass305.07
IUPAC Name2-[(5-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCCC3)o1
InChIInChI=1S/C15H15NO4S/c1-8-6-7-10(20-8)13(17)16-14-12(15(18)19)9-4-2-3-5-11(9)21-14/h6-7H,2-5H2,1H3,(H,16,17)(H,18,19)
InChIKeyBBVJBJSJRUEXJN-UHFFFAOYSA-N
XLogP3.48
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 ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[(5-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 675357) is 2-[(5-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(5-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[(5-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is Cc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCCC3)o1.
What is the InChIKey of 2-[(5-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is BBVJBJSJRUEXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-8-6-7-10(20-8)13(17)16-14-12(15(18)19)9-4-2-3-5-11(9)21-14/h6-7H,2-5H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(5-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-[(5-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 305.35 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 675357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).