2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

C15H13NO4S — CID 776612

IUPAC2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
SMILESO=C(/C=C/c1ccco1)Nc1sc2c(c1C(=O)O)CCC2
InChIInChI=1S/C15H13NO4S/c17-12(7-6-9-3-2-8-20-9)16-14-13(15(18)19)10-4-1-5-11(10)21-14/h2-3,6-8H,1,4-5H2,(H,16,17)(H,18,19)/b7-6+
InChIKeyNTDQBZBUYUVNCW-VOTSOKGWSA-N
MW303.34 g/mol
LogP3.18
Rot. Bonds4

About 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid (PubChem CID 776612) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
PubChem CID776612
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
SMILESO=C(/C=C/c1ccco1)Nc1sc2c(c1C(=O)O)CCC2
InChIInChI=1S/C15H13NO4S/c17-12(7-6-9-3-2-8-20-9)16-14-13(15(18)19)10-4-1-5-11(10)21-14/h2-3,6-8H,1,4-5H2,(H,16,17)(H,18,19)/b7-6+
InChIKeyNTDQBZBUYUVNCW-VOTSOKGWSA-N
XLogP3.18
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The IUPAC name of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid (CID 776612) is 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid is O=C(/C=C/c1ccco1)Nc1sc2c(c1C(=O)O)CCC2.
What is the InChIKey of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The InChIKey is NTDQBZBUYUVNCW-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H13NO4S/c17-12(7-6-9-3-2-8-20-9)16-14-13(15(18)19)10-4-1-5-11(10)21-14/h2-3,6-8H,1,4-5H2,(H,16,17)(H,18,19)/b7-6+.
What are the key properties of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid has a molecular weight of 303.34 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid is sourced from PubChem (CID 776612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).