3-[2-[(2-methylpyrimidin-4-yl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid

C14H13N3O3S — CID 77007542

IUPAC3-[2-[(2-methylpyrimidin-4-yl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESCc1nccc(CNC(=O)c2sccc2C=CC(=O)O)n1
InChIInChI=1S/C14H13N3O3S/c1-9-15-6-4-11(17-9)8-16-14(20)13-10(5-7-21-13)2-3-12(18)19/h2-7H,8H2,1H3,(H,16,20)(H,18,19)
InChIKeyLREOEJNTQUOEOS-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.87
Rot. Bonds5

About 3-[2-[(2-methylpyrimidin-4-yl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid

3-[2-[(2-methylpyrimidin-4-yl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 77007542) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-[2-[(2-methylpyrimidin-4-yl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(2-methylpyrimidin-4-yl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID77007542
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name3-[2-[(2-methylpyrimidin-4-yl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESCc1nccc(CNC(=O)c2sccc2C=CC(=O)O)n1
InChIInChI=1S/C14H13N3O3S/c1-9-15-6-4-11(17-9)8-16-14(20)13-10(5-7-21-13)2-3-12(18)19/h2-7H,8H2,1H3,(H,16,20)(H,18,19)
InChIKeyLREOEJNTQUOEOS-UHFFFAOYSA-N
XLogP1.87
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methylpyrimidin-4-yl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(2-methylpyrimidin-4-yl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid (CID 77007542) is 3-[2-[(2-methylpyrimidin-4-yl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(2-methylpyrimidin-4-yl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(2-methylpyrimidin-4-yl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid is Cc1nccc(CNC(=O)c2sccc2C=CC(=O)O)n1.
What is the InChIKey of 3-[2-[(2-methylpyrimidin-4-yl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is LREOEJNTQUOEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-9-15-6-4-11(17-9)8-16-14(20)13-10(5-7-21-13)2-3-12(18)19/h2-7H,8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[2-[(2-methylpyrimidin-4-yl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[(2-methylpyrimidin-4-yl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 303.34 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methylpyrimidin-4-yl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 77007542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).