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

C20H22N2O4S — CID 1292294

IUPAC(E)-4-[[4-(4-tert-butylphenyl)-3-carbamoyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCc1sc(NC(=O)/C=C/C(=O)O)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H22N2O4S/c1-11-16(12-5-7-13(8-6-12)20(2,3)4)17(18(21)26)19(27-11)22-14(23)9-10-15(24)25/h5-10H,1-4H3,(H2,21,26)(H,22,23)(H,24,25)/b10-9+
InChIKeyLXJGLXAANUMNTH-MDZDMXLPSA-N
MW386.47 g/mol
LogP3.70
Rot. Bonds5

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

(E)-4-[[4-(4-tert-butylphenyl)-3-carbamoyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 1292294) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is (E)-4-[[4-(4-tert-butylphenyl)-3-carbamoyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[4-(4-tert-butylphenyl)-3-carbamoyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid
PubChem CID1292294
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name(E)-4-[[4-(4-tert-butylphenyl)-3-carbamoyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCc1sc(NC(=O)/C=C/C(=O)O)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H22N2O4S/c1-11-16(12-5-7-13(8-6-12)20(2,3)4)17(18(21)26)19(27-11)22-14(23)9-10-15(24)25/h5-10H,1-4H3,(H2,21,26)(H,22,23)(H,24,25)/b10-9+
InChIKeyLXJGLXAANUMNTH-MDZDMXLPSA-N
XLogP3.70
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.70
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-[[4-(4-tert-butylphenyl)-3-carbamoyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[4-(4-tert-butylphenyl)-3-carbamoyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid (CID 1292294) is (E)-4-[[4-(4-tert-butylphenyl)-3-carbamoyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[4-(4-tert-butylphenyl)-3-carbamoyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[4-(4-tert-butylphenyl)-3-carbamoyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid is Cc1sc(NC(=O)/C=C/C(=O)O)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (E)-4-[[4-(4-tert-butylphenyl)-3-carbamoyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is LXJGLXAANUMNTH-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-11-16(12-5-7-13(8-6-12)20(2,3)4)17(18(21)26)19(27-11)22-14(23)9-10-15(24)25/h5-10H,1-4H3,(H2,21,26)(H,22,23)(H,24,25)/b10-9+.
What are the key properties of (E)-4-[[4-(4-tert-butylphenyl)-3-carbamoyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[4-(4-tert-butylphenyl)-3-carbamoyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 386.47 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[4-(4-tert-butylphenyl)-3-carbamoyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 1292294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).