(E)-3-[3-methyl-5-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

C14H15N3O3S — CID 79999825

IUPAC(E)-3-[3-methyl-5-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1cc(C(=O)N(C)Cc2cn[nH]c2)sc1/C=C/C(=O)O
InChIInChI=1S/C14H15N3O3S/c1-9-5-12(21-11(9)3-4-13(18)19)14(20)17(2)8-10-6-15-16-7-10/h3-7H,8H2,1-2H3,(H,15,16)(H,18,19)/b4-3+
InChIKeyWJOKFKJQRMAPBY-ONEGZZNKSA-N
MW305.36 g/mol
LogP2.15
Rot. Bonds5

About (E)-3-[3-methyl-5-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

(E)-3-[3-methyl-5-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 79999825) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is (E)-3-[3-methyl-5-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-methyl-5-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID79999825
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name(E)-3-[3-methyl-5-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1cc(C(=O)N(C)Cc2cn[nH]c2)sc1/C=C/C(=O)O
InChIInChI=1S/C14H15N3O3S/c1-9-5-12(21-11(9)3-4-13(18)19)14(20)17(2)8-10-6-15-16-7-10/h3-7H,8H2,1-2H3,(H,15,16)(H,18,19)/b4-3+
InChIKeyWJOKFKJQRMAPBY-ONEGZZNKSA-N
XLogP2.15
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.15
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methyl-5-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-methyl-5-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 79999825) is (E)-3-[3-methyl-5-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-methyl-5-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-methyl-5-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is Cc1cc(C(=O)N(C)Cc2cn[nH]c2)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[3-methyl-5-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is WJOKFKJQRMAPBY-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-9-5-12(21-11(9)3-4-13(18)19)14(20)17(2)8-10-6-15-16-7-10/h3-7H,8H2,1-2H3,(H,15,16)(H,18,19)/b4-3+.
What are the key properties of (E)-3-[3-methyl-5-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
(E)-3-[3-methyl-5-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 305.36 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methyl-5-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79999825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).