3-[2-[(2-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid

C14H17NO3S — CID 77017621

IUPAC3-[2-[(2-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESCC1CCCC1NC(=O)c1sccc1C=CC(=O)O
InChIInChI=1S/C14H17NO3S/c1-9-3-2-4-11(9)15-14(18)13-10(7-8-19-13)5-6-12(16)17/h5-9,11H,2-4H2,1H3,(H,15,18)(H,16,17)
InChIKeyNGXVZRKEMIOISE-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.76
Rot. Bonds4

About 3-[2-[(2-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid

3-[2-[(2-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 77017621) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[2-[(2-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(2-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID77017621
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name3-[2-[(2-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESCC1CCCC1NC(=O)c1sccc1C=CC(=O)O
InChIInChI=1S/C14H17NO3S/c1-9-3-2-4-11(9)15-14(18)13-10(7-8-19-13)5-6-12(16)17/h5-9,11H,2-4H2,1H3,(H,15,18)(H,16,17)
InChIKeyNGXVZRKEMIOISE-UHFFFAOYSA-N
XLogP2.76
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-[2-[(2-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(2-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid (CID 77017621) is 3-[2-[(2-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(2-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(2-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid is CC1CCCC1NC(=O)c1sccc1C=CC(=O)O.
What is the InChIKey of 3-[2-[(2-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is NGXVZRKEMIOISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-9-3-2-4-11(9)15-14(18)13-10(7-8-19-13)5-6-12(16)17/h5-9,11H,2-4H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-[2-[(2-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[(2-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 279.36 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 77017621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).