(E)-3-[2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-pyridinyl]prop-2-enoic acid

C15H14N2O3S — CID 102822077

IUPAC(E)-3-[2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-pyridinyl]prop-2-enoic acid
SMILESCc1cc(C(=O)Nc2cc(/C=C/C(=O)O)ccn2)sc1C
InChIInChI=1S/C15H14N2O3S/c1-9-7-12(21-10(9)2)15(20)17-13-8-11(5-6-16-13)3-4-14(18)19/h3-8H,1-2H3,(H,18,19)(H,16,17,20)/b4-3+
InChIKeyJWKDGYFEFOGXOU-ONEGZZNKSA-N
MW302.36 g/mol
LogP3.11
Rot. Bonds4

About (E)-3-[2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-pyridinyl]prop-2-enoic acid

(E)-3-[2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-pyridinyl]prop-2-enoic acid (PubChem CID 102822077) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is (E)-3-[2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-pyridinyl]prop-2-enoic acid
PubChem CID102822077
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name(E)-3-[2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-pyridinyl]prop-2-enoic acid
SMILESCc1cc(C(=O)Nc2cc(/C=C/C(=O)O)ccn2)sc1C
InChIInChI=1S/C15H14N2O3S/c1-9-7-12(21-10(9)2)15(20)17-13-8-11(5-6-16-13)3-4-14(18)19/h3-8H,1-2H3,(H,18,19)(H,16,17,20)/b4-3+
InChIKeyJWKDGYFEFOGXOU-ONEGZZNKSA-N
XLogP3.11
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.11
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-[2-[(3-methoxythiophene-2-carbonyl)amino]-4-pyridinyl]prop-2-enoic acid
CID 102822056
(E)-3-[2-(3,3-dimethylbutanoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822080
(E)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-4-pyridinyl]prop-2-enoic acid
CID 102822032
(E)-3-[2-(hexanoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822109
(E)-3-[2-[(3-fluorobenzoyl)amino]-4-pyridinyl]prop-2-enoic acid
CID 102822099
N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-4,5-dimethylthiophene-2-carboxamide
CID 102821106
(E)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid
CID 12799556
(E)-3-[2-(3-methylpentanoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822102
(E)-3-[2-(2-propylpentanoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822014
(E)-3-[2-(tert-butylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822185
(E)-3-[2-(2,2-dimethylpropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822165
3-[2-[4-(2-carboxyethenyl)-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid
CID 66811759

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-pyridinyl]prop-2-enoic acid (CID 102822077) is (E)-3-[2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-pyridinyl]prop-2-enoic acid is Cc1cc(C(=O)Nc2cc(/C=C/C(=O)O)ccn2)sc1C.
What is the InChIKey of (E)-3-[2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-pyridinyl]prop-2-enoic acid?
The InChIKey is JWKDGYFEFOGXOU-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-9-7-12(21-10(9)2)15(20)17-13-8-11(5-6-16-13)3-4-14(18)19/h3-8H,1-2H3,(H,18,19)(H,16,17,20)/b4-3+.
What are the key properties of (E)-3-[2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-pyridinyl]prop-2-enoic acid?
(E)-3-[2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-pyridinyl]prop-2-enoic acid has a molecular weight of 302.36 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 102822077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).