(E)-4-[(3-carbamoylthiophen-2-yl)amino]-4-oxobut-2-enoic acid

C9H8N2O4S — CID 6118974

IUPAC(E)-4-[(3-carbamoylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
SMILESNC(=O)c1ccsc1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C9H8N2O4S/c10-8(15)5-3-4-16-9(5)11-6(12)1-2-7(13)14/h1-4H,(H2,10,15)(H,11,12)(H,13,14)/b2-1+
InChIKeyINXMDZKSADHIPR-OWOJBTEDSA-N
MW240.24 g/mol
LogP0.43
Rot. Bonds4

About (E)-4-[(3-carbamoylthiophen-2-yl)amino]-4-oxobut-2-enoic acid

(E)-4-[(3-carbamoylthiophen-2-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 6118974) has the molecular formula C9H8N2O4S and a molecular weight of 240.24 g/mol. Its IUPAC name is (E)-4-[(3-carbamoylthiophen-2-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3-carbamoylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
PubChem CID6118974
Molecular FormulaC9H8N2O4S
Molecular Weight240.24 g/mol
Exact Mass240.02
IUPAC Name(E)-4-[(3-carbamoylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
SMILESNC(=O)c1ccsc1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C9H8N2O4S/c10-8(15)5-3-4-16-9(5)11-6(12)1-2-7(13)14/h1-4H,(H2,10,15)(H,11,12)(H,13,14)/b2-1+
InChIKeyINXMDZKSADHIPR-OWOJBTEDSA-N
XLogP0.43
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 50.43
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

2-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]thiophene-3-carboxamide
CID 154770259
2-[(2-aminoacetyl)amino]thiophene-3-carboxamide
CID 60641622
2-(4-aminobutanoylamino)thiophene-3-carboxamide
CID 61251927
2-(4-chlorobutanoylamino)thiophene-3-carboxamide
CID 63309353
2-(4-hydroxybutanoylamino)thiophene-3-carboxamide
CID 79193054
(Z)-4-[(3-carbamoyl-5-propan-2-ylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 51064388
2-[[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid
CID 63646484
(E)-4-[[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]thiophen-2-yl]amino]-4-oxobut-2-enoic acid
CID 17377592
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 43357284
2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxamide
CID 2533457
2-(ethylamino)thiophene-3-carboxamide
CID 63089344
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 43357417

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3-carbamoylthiophen-2-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(3-carbamoylthiophen-2-yl)amino]-4-oxobut-2-enoic acid (CID 6118974) is (E)-4-[(3-carbamoylthiophen-2-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(3-carbamoylthiophen-2-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(3-carbamoylthiophen-2-yl)amino]-4-oxobut-2-enoic acid is NC(=O)c1ccsc1NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[(3-carbamoylthiophen-2-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is INXMDZKSADHIPR-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H8N2O4S/c10-8(15)5-3-4-16-9(5)11-6(12)1-2-7(13)14/h1-4H,(H2,10,15)(H,11,12)(H,13,14)/b2-1+.
What are the key properties of (E)-4-[(3-carbamoylthiophen-2-yl)amino]-4-oxobut-2-enoic acid?
(E)-4-[(3-carbamoylthiophen-2-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 240.24 g/mol, XLogP of 0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3-carbamoylthiophen-2-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 6118974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).