(Z)-4-[(2-methoxycarbonyl-5-thiophen-2-ylthiophen-3-yl)amino]-4-oxobut-2-enoic acid

C14H11NO5S2 — CID 52940532

IUPAC(Z)-4-[(2-methoxycarbonyl-5-thiophen-2-ylthiophen-3-yl)amino]-4-oxobut-2-enoic acid
SMILESCOC(=O)c1sc(-c2cccs2)cc1NC(=O)/C=C\C(=O)O
InChIInChI=1S/C14H11NO5S2/c1-20-14(19)13-8(15-11(16)4-5-12(17)18)7-10(22-13)9-3-2-6-21-9/h2-7H,1H3,(H,15,16)(H,17,18)/b5-4-
InChIKeyGJODSFZNKNHKML-PLNGDYQASA-N
MW337.38 g/mol
LogP2.84
Rot. Bonds5

About (Z)-4-[(2-methoxycarbonyl-5-thiophen-2-ylthiophen-3-yl)amino]-4-oxobut-2-enoic acid

(Z)-4-[(2-methoxycarbonyl-5-thiophen-2-ylthiophen-3-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 52940532) has the molecular formula C14H11NO5S2 and a molecular weight of 337.38 g/mol. Its IUPAC name is (Z)-4-[(2-methoxycarbonyl-5-thiophen-2-ylthiophen-3-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(2-methoxycarbonyl-5-thiophen-2-ylthiophen-3-yl)amino]-4-oxobut-2-enoic acid
PubChem CID52940532
Molecular FormulaC14H11NO5S2
Molecular Weight337.38 g/mol
Exact Mass337.01
IUPAC Name(Z)-4-[(2-methoxycarbonyl-5-thiophen-2-ylthiophen-3-yl)amino]-4-oxobut-2-enoic acid
SMILESCOC(=O)c1sc(-c2cccs2)cc1NC(=O)/C=C\C(=O)O
InChIInChI=1S/C14H11NO5S2/c1-20-14(19)13-8(15-11(16)4-5-12(17)18)7-10(22-13)9-3-2-6-21-9/h2-7H,1H3,(H,15,16)(H,17,18)/b5-4-
InChIKeyGJODSFZNKNHKML-PLNGDYQASA-N
XLogP2.84
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (Z)-4-[(2-methoxycarbonyl-5-thiophen-2-ylthiophen-3-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(2-methoxycarbonyl-5-thiophen-2-ylthiophen-3-yl)amino]-4-oxobut-2-enoic acid (CID 52940532) is (Z)-4-[(2-methoxycarbonyl-5-thiophen-2-ylthiophen-3-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(2-methoxycarbonyl-5-thiophen-2-ylthiophen-3-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(2-methoxycarbonyl-5-thiophen-2-ylthiophen-3-yl)amino]-4-oxobut-2-enoic acid is COC(=O)c1sc(-c2cccs2)cc1NC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-[(2-methoxycarbonyl-5-thiophen-2-ylthiophen-3-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is GJODSFZNKNHKML-PLNGDYQASA-N. The full InChI is InChI=1S/C14H11NO5S2/c1-20-14(19)13-8(15-11(16)4-5-12(17)18)7-10(22-13)9-3-2-6-21-9/h2-7H,1H3,(H,15,16)(H,17,18)/b5-4-.
What are the key properties of (Z)-4-[(2-methoxycarbonyl-5-thiophen-2-ylthiophen-3-yl)amino]-4-oxobut-2-enoic acid?
(Z)-4-[(2-methoxycarbonyl-5-thiophen-2-ylthiophen-3-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 337.38 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(2-methoxycarbonyl-5-thiophen-2-ylthiophen-3-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 52940532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).