3-[5-[[(4-methylthiophene-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid

C14H13NO3S2 — CID 79808756

IUPAC3-[5-[[(4-methylthiophene-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1cscc1C(=O)NCc1ccc(C=CC(=O)O)s1
InChIInChI=1S/C14H13NO3S2/c1-9-7-19-8-12(9)14(18)15-6-11-3-2-10(20-11)4-5-13(16)17/h2-5,7-8H,6H2,1H3,(H,15,18)(H,16,17)
InChIKeyWVUZFWRMIOYVFU-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.15
Rot. Bonds5

About 3-[5-[[(4-methylthiophene-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[[(4-methylthiophene-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 79808756) has the molecular formula C14H13NO3S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 3-[5-[[(4-methylthiophene-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[(4-methylthiophene-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID79808756
Molecular FormulaC14H13NO3S2
Molecular Weight307.40 g/mol
Exact Mass307.03
IUPAC Name3-[5-[[(4-methylthiophene-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1cscc1C(=O)NCc1ccc(C=CC(=O)O)s1
InChIInChI=1S/C14H13NO3S2/c1-9-7-19-8-12(9)14(18)15-6-11-3-2-10(20-11)4-5-13(16)17/h2-5,7-8H,6H2,1H3,(H,15,18)(H,16,17)
InChIKeyWVUZFWRMIOYVFU-UHFFFAOYSA-N
XLogP3.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.15
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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Related Compounds

(E)-3-[5-[[(2-chlorofuran-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 106689553
3-[5-[[(5-methyl-1,2-oxazole-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 77113491
(E)-3-[5-[[(2-methylpyridine-4-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 106754090
3-[5-[[(2-methylsulfanylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 77033470
3-[5-[(furan-2-carbonylamino)methyl]thiophen-2-yl]prop-2-enoic acid
CID 77033663
(E)-3-[5-[[(3-methylimidazole-4-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 103512025
3-[5-[[(5-methylthiophen-2-yl)sulfonylamino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 77033845
3-[5-[[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 77034071
3-[5-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76907015
(E)-3-[5-[(3,3-dimethylbutylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid
CID 103521687
3-[5-[[(2-pyridin-2-ylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 77033427
(E)-3-[5-[(4-methyl-3-pyridinyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 114957413

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(4-methylthiophene-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[(4-methylthiophene-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (CID 79808756) is 3-[5-[[(4-methylthiophene-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[(4-methylthiophene-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[(4-methylthiophene-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is Cc1cscc1C(=O)NCc1ccc(C=CC(=O)O)s1.
What is the InChIKey of 3-[5-[[(4-methylthiophene-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is WVUZFWRMIOYVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S2/c1-9-7-19-8-12(9)14(18)15-6-11-3-2-10(20-11)4-5-13(16)17/h2-5,7-8H,6H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-[5-[[(4-methylthiophene-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[[(4-methylthiophene-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 307.40 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(4-methylthiophene-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79808756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).