(E)-4-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]-2-methyl-4-oxobut-2-enoic acid

C20H22N2O4S — CID 998159

IUPAC(E)-4-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]-2-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C\C(=O)Nc1sc(C)c(-c2ccc(C(C)C)cc2)c1C(N)=O)C(=O)O
InChIInChI=1S/C20H22N2O4S/c1-10(2)13-5-7-14(8-6-13)16-12(4)27-19(17(16)18(21)24)22-15(23)9-11(3)20(25)26/h5-10H,1-4H3,(H2,21,24)(H,22,23)(H,25,26)/b11-9+
InChIKeyVWGPZCAHGILDMA-PKNBQFBNSA-N
MW386.47 g/mol
LogP3.92
Rot. Bonds6

About (E)-4-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]-2-methyl-4-oxobut-2-enoic acid

(E)-4-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]-2-methyl-4-oxobut-2-enoic acid (PubChem CID 998159) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is (E)-4-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]-2-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]-2-methyl-4-oxobut-2-enoic acid
PubChem CID998159
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name(E)-4-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]-2-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C\C(=O)Nc1sc(C)c(-c2ccc(C(C)C)cc2)c1C(N)=O)C(=O)O
InChIInChI=1S/C20H22N2O4S/c1-10(2)13-5-7-14(8-6-13)16-12(4)27-19(17(16)18(21)24)22-15(23)9-11(3)20(25)26/h5-10H,1-4H3,(H2,21,24)(H,22,23)(H,25,26)/b11-9+
InChIKeyVWGPZCAHGILDMA-PKNBQFBNSA-N
XLogP3.92
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.92
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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Related Compounds

trans-(1R,2R)-2-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 994600
3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 4657018
N-[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]oxolane-2-carboxamide
CID 17173891
3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate
CID 73135709
4,5-dimethyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxamide
CID 3541829
2-[(5-bromothiophene-2-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxamide
CID 55572335
methyl 2-(cyclopropanecarbonylamino)-5-methyl-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 5183064
(1R,6R)-6-[[3-carbamoyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27522173
2-[(5-chlorothiophene-2-carbonyl)amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxamide
CID 1245031
ethyl 5-methyl-4-(4-nitrophenyl)-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4132352
(1S,6S)-6-[[3-methoxycarbonyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1002821
ethyl 5-methyl-4-phenyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19221557

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]-2-methyl-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]-2-methyl-4-oxobut-2-enoic acid (CID 998159) is (E)-4-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]-2-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]-2-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]-2-methyl-4-oxobut-2-enoic acid is C/C(=C\C(=O)Nc1sc(C)c(-c2ccc(C(C)C)cc2)c1C(N)=O)C(=O)O.
What is the InChIKey of (E)-4-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]-2-methyl-4-oxobut-2-enoic acid?
The InChIKey is VWGPZCAHGILDMA-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-10(2)13-5-7-14(8-6-13)16-12(4)27-19(17(16)18(21)24)22-15(23)9-11(3)20(25)26/h5-10H,1-4H3,(H2,21,24)(H,22,23)(H,25,26)/b11-9+.
What are the key properties of (E)-4-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]-2-methyl-4-oxobut-2-enoic acid?
(E)-4-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]-2-methyl-4-oxobut-2-enoic acid has a molecular weight of 386.47 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]-2-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 998159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).