2-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]thiophene-3-carboxamide

C12H9BrN2O2S2 — CID 154770259

IUPAC2-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]thiophene-3-carboxamide
SMILESNC(=O)c1ccsc1NC(=O)C=Cc1ccc(Br)s1
InChIInChI=1S/C12H9BrN2O2S2/c13-9-3-1-7(19-9)2-4-10(16)15-12-8(11(14)17)5-6-18-12/h1-6H,(H2,14,17)(H,15,16)
InChIKeyTXKGPOQXNKDXMF-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.32
Rot. Bonds4

About 2-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]thiophene-3-carboxamide

2-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]thiophene-3-carboxamide (PubChem CID 154770259) has the molecular formula C12H9BrN2O2S2 and a molecular weight of 357.25 g/mol. Its IUPAC name is 2-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]thiophene-3-carboxamide
PubChem CID154770259
Molecular FormulaC12H9BrN2O2S2
Molecular Weight357.25 g/mol
Exact Mass355.93
IUPAC Name2-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]thiophene-3-carboxamide
SMILESNC(=O)c1ccsc1NC(=O)C=Cc1ccc(Br)s1
InChIInChI=1S/C12H9BrN2O2S2/c13-9-3-1-7(19-9)2-4-10(16)15-12-8(11(14)17)5-6-18-12/h1-6H,(H2,14,17)(H,15,16)
InChIKeyTXKGPOQXNKDXMF-UHFFFAOYSA-N
XLogP3.32
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[(3-carbamoylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 6118974
2-[(5-bromothiophene-2-carbonyl)amino]thiophene-3-carboxamide
CID 6710572
(E)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 43236333
2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxamide
CID 2533457
(E)-3-(5-bromothiophen-2-yl)-N-(2-thiophen-2-ylphenyl)prop-2-enamide
CID 24568053
ethyl 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 16547341
(E)-N-(3-bromophenyl)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 129245252
5-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid
CID 43474334
2-[[2-[(5-bromothiophen-2-yl)methyl-methylamino]acetyl]amino]thiophene-3-carboxamide
CID 9299662
(E)-3-(5-bromothiophen-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 24506380
(E)-3-(5-bromothiophen-2-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 26197120
N-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxamide
CID 6245628

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]thiophene-3-carboxamide?
The IUPAC name of 2-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]thiophene-3-carboxamide (CID 154770259) is 2-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]thiophene-3-carboxamide?
The canonical SMILES for 2-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]thiophene-3-carboxamide is NC(=O)c1ccsc1NC(=O)C=Cc1ccc(Br)s1.
What is the InChIKey of 2-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]thiophene-3-carboxamide?
The InChIKey is TXKGPOQXNKDXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O2S2/c13-9-3-1-7(19-9)2-4-10(16)15-12-8(11(14)17)5-6-18-12/h1-6H,(H2,14,17)(H,15,16).
What are the key properties of 2-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]thiophene-3-carboxamide?
2-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]thiophene-3-carboxamide has a molecular weight of 357.25 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]thiophene-3-carboxamide is sourced from PubChem (CID 154770259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).