3-[5-[cyclobutylmethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

C14H17NO3S — CID 76950834

IUPAC3-[5-[cyclobutylmethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(CC1CCC1)C(=O)c1ccc(C=CC(=O)O)s1
InChIInChI=1S/C14H17NO3S/c1-15(9-10-3-2-4-10)14(18)12-7-5-11(19-12)6-8-13(16)17/h5-8,10H,2-4,9H2,1H3,(H,16,17)
InChIKeyCNNLPLVINDPGLQ-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.72
Rot. Bonds5

About 3-[5-[cyclobutylmethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[cyclobutylmethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76950834) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[5-[cyclobutylmethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[cyclobutylmethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76950834
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name3-[5-[cyclobutylmethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(CC1CCC1)C(=O)c1ccc(C=CC(=O)O)s1
InChIInChI=1S/C14H17NO3S/c1-15(9-10-3-2-4-10)14(18)12-7-5-11(19-12)6-8-13(16)17/h5-8,10H,2-4,9H2,1H3,(H,16,17)
InChIKeyCNNLPLVINDPGLQ-UHFFFAOYSA-N
XLogP2.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-Methylthiophen-2-yl)formamido]acetic acid
CID 2392412
2-[4-Methyl-2-[(5-methylthiophene-2-carbonyl)amino]pentyl]sulfanylacetic acid
CID 23316641
2-(N-methyl-1-(thiophen-2-yl)formamido)acetic acid
CID 6422196
N,N-bis(2-methylpropyl)thiophene-2-carboxamide
CID 403157
N-ethyl-N-(thiophene-2-carbonyl)-beta-alanine
CID 61008719
5-methyl-N,N-di(prop-2-en-1-yl)thiophene-2-carboxamide
CID 1245577
5-(Diethylcarbamoyl)thiophene-2-carboxylic acid
CID 43414408
N-[(1S)-1-cyclopropylethyl]-N,5-dimethylthiophene-2-carboxamide
CID 40143590
2-[Cyclopropylmethyl-(4,5-dimethylthiophene-2-carbonyl)amino]acetic acid
CID 43655380
5-[Cyclobutylmethyl(2,2,2-trifluoroethyl)carbamoyl]thiophene-2-carboxylic acid
CID 75472268
5-[Dicyclopropylmethyl(methyl)carbamoyl]thiophene-2-carboxylic acid
CID 75513283
N-(2-hydroxy-2-methylpropyl)-5-(2-methylpropyl)-N-propylthiophene-2-carboxamide
CID 138007899

Frequently Asked Questions

What is the IUPAC name of 3-[5-[cyclobutylmethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[cyclobutylmethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 76950834) is 3-[5-[cyclobutylmethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[cyclobutylmethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[cyclobutylmethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is CN(CC1CCC1)C(=O)c1ccc(C=CC(=O)O)s1.
What is the InChIKey of 3-[5-[cyclobutylmethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is CNNLPLVINDPGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-15(9-10-3-2-4-10)14(18)12-7-5-11(19-12)6-8-13(16)17/h5-8,10H,2-4,9H2,1H3,(H,16,17).
What are the key properties of 3-[5-[cyclobutylmethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[cyclobutylmethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 279.36 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[cyclobutylmethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76950834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).