2-[(5-methylfuran-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid

C16H17NO4S — CID 675358

IUPAC2-[(5-methylfuran-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
SMILESCc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCCCC3)o1
InChIInChI=1S/C16H17NO4S/c1-9-7-8-11(21-9)14(18)17-15-13(16(19)20)10-5-3-2-4-6-12(10)22-15/h7-8H,2-6H2,1H3,(H,17,18)(H,19,20)
InChIKeyNHWQIOGAXBXAPP-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.87
Rot. Bonds3

About 2-[(5-methylfuran-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid

2-[(5-methylfuran-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid (PubChem CID 675358) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-[(5-methylfuran-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(5-methylfuran-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
PubChem CID675358
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name2-[(5-methylfuran-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
SMILESCc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCCCC3)o1
InChIInChI=1S/C16H17NO4S/c1-9-7-8-11(21-9)14(18)17-15-13(16(19)20)10-5-3-2-4-6-12(10)22-15/h7-8H,2-6H2,1H3,(H,17,18)(H,19,20)
InChIKeyNHWQIOGAXBXAPP-UHFFFAOYSA-N
XLogP3.87
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 ≤ 53.87
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]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid?
The IUPAC name of 2-[(5-methylfuran-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid (CID 675358) is 2-[(5-methylfuran-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(5-methylfuran-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(5-methylfuran-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid is Cc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCCCC3)o1.
What is the InChIKey of 2-[(5-methylfuran-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid?
The InChIKey is NHWQIOGAXBXAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-9-7-8-11(21-9)14(18)17-15-13(16(19)20)10-5-3-2-4-6-12(10)22-15/h7-8H,2-6H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(5-methylfuran-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid?
2-[(5-methylfuran-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid has a molecular weight of 319.38 g/mol, XLogP of 3.87, 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]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid is sourced from PubChem (CID 675358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).