3-[4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid

C14H14N2O3S2 — CID 79692103

IUPAC3-[4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1nc(CN(C)C(=O)c2csc(C=CC(=O)O)c2)cs1
InChIInChI=1S/C14H14N2O3S2/c1-9-15-11(8-20-9)6-16(2)14(19)10-5-12(21-7-10)3-4-13(17)18/h3-5,7-8H,6H2,1-2H3,(H,17,18)
InChIKeyVOKUFOZYSBOREV-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.88
Rot. Bonds5

About 3-[4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid

3-[4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 79692103) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-[4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID79692103
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Name3-[4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1nc(CN(C)C(=O)c2csc(C=CC(=O)O)c2)cs1
InChIInChI=1S/C14H14N2O3S2/c1-9-15-11(8-20-9)6-16(2)14(19)10-5-12(21-7-10)3-4-13(17)18/h3-5,7-8H,6H2,1-2H3,(H,17,18)
InChIKeyVOKUFOZYSBOREV-UHFFFAOYSA-N
XLogP2.88
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79691568
5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-3-carboxamide
CID 90648411
(E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 81062206
4-(dimethylamino)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 47451144
3-[4-[butan-2-yl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79684008
3-[3-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]phenyl]prop-2-enoic acid
CID 76936221
3,4-dimethoxy-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 110718140
5,6-dichloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-3-carboxamide
CID 47442951
2-(aminomethyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-4-carboxamide
CID 114326394
3-[4-[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690456
2-hydroxy-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 47442970
3-[4-[methyl-(2-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690083

Frequently Asked Questions

What is the IUPAC name of 3-[4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 79692103) is 3-[4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid is Cc1nc(CN(C)C(=O)c2csc(C=CC(=O)O)c2)cs1.
What is the InChIKey of 3-[4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is VOKUFOZYSBOREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-9-15-11(8-20-9)6-16(2)14(19)10-5-12(21-7-10)3-4-13(17)18/h3-5,7-8H,6H2,1-2H3,(H,17,18).
What are the key properties of 3-[4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid?
3-[4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 322.41 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79692103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).