(E)-4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid

C12H14N2O4S — CID 844711

IUPAC(E)-4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCCc1c(C)sc(NC(=O)/C=C/C(=O)O)c1C(N)=O
InChIInChI=1S/C12H14N2O4S/c1-3-7-6(2)19-12(10(7)11(13)18)14-8(15)4-5-9(16)17/h4-5H,3H2,1-2H3,(H2,13,18)(H,14,15)(H,16,17)/b5-4+
InChIKeyWWZAQYNLGLZPNX-SNAWJCMRSA-N
MW282.32 g/mol
LogP1.30
Rot. Bonds5

About (E)-4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid

(E)-4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 844711) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is (E)-4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
PubChem CID844711
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name(E)-4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCCc1c(C)sc(NC(=O)/C=C/C(=O)O)c1C(N)=O
InChIInChI=1S/C12H14N2O4S/c1-3-7-6(2)19-12(10(7)11(13)18)14-8(15)4-5-9(16)17/h4-5H,3H2,1-2H3,(H2,13,18)(H,14,15)(H,16,17)/b5-4+
InChIKeyWWZAQYNLGLZPNX-SNAWJCMRSA-N
XLogP1.30
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.30
H-Bond Donors ≤ 53
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)-4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid (CID 844711) is (E)-4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid is CCc1c(C)sc(NC(=O)/C=C/C(=O)O)c1C(N)=O.
What is the InChIKey of (E)-4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is WWZAQYNLGLZPNX-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-3-7-6(2)19-12(10(7)11(13)18)14-8(15)4-5-9(16)17/h4-5H,3H2,1-2H3,(H2,13,18)(H,14,15)(H,16,17)/b5-4+.
What are the key properties of (E)-4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid?
(E)-4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 282.32 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 844711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).