2-amino-4-(5-bromothiophene-2-carbonyl)-5-(prop-2-enylamino)thiophene-3-carbonitrile

C13H10BrN3OS2 — CID 3965585

IUPAC2-amino-4-(5-bromothiophene-2-carbonyl)-5-(prop-2-enylamino)thiophene-3-carbonitrile
SMILESC=CCNc1sc(N)c(C#N)c1C(=O)c1ccc(Br)s1
InChIInChI=1S/C13H10BrN3OS2/c1-2-5-17-13-10(7(6-15)12(16)20-13)11(18)8-3-4-9(14)19-8/h2-4,17H,1,5,16H2
InChIKeyUWKCABAZXGVMAB-UHFFFAOYSA-N
MW368.28 g/mol
LogP3.85
Rot. Bonds5

About 2-amino-4-(5-bromothiophene-2-carbonyl)-5-(prop-2-enylamino)thiophene-3-carbonitrile

2-amino-4-(5-bromothiophene-2-carbonyl)-5-(prop-2-enylamino)thiophene-3-carbonitrile (PubChem CID 3965585) has the molecular formula C13H10BrN3OS2 and a molecular weight of 368.28 g/mol. Its IUPAC name is 2-amino-4-(5-bromothiophene-2-carbonyl)-5-(prop-2-enylamino)thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(5-bromothiophene-2-carbonyl)-5-(prop-2-enylamino)thiophene-3-carbonitrile
PubChem CID3965585
Molecular FormulaC13H10BrN3OS2
Molecular Weight368.28 g/mol
Exact Mass366.94
IUPAC Name2-amino-4-(5-bromothiophene-2-carbonyl)-5-(prop-2-enylamino)thiophene-3-carbonitrile
SMILESC=CCNc1sc(N)c(C#N)c1C(=O)c1ccc(Br)s1
InChIInChI=1S/C13H10BrN3OS2/c1-2-5-17-13-10(7(6-15)12(16)20-13)11(18)8-3-4-9(14)19-8/h2-4,17H,1,5,16H2
InChIKeyUWKCABAZXGVMAB-UHFFFAOYSA-N
XLogP3.85
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-bromothiophene-2-carbonyl)-5-(prop-2-enylamino)thiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-(5-bromothiophene-2-carbonyl)-5-(prop-2-enylamino)thiophene-3-carbonitrile (CID 3965585) is 2-amino-4-(5-bromothiophene-2-carbonyl)-5-(prop-2-enylamino)thiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(5-bromothiophene-2-carbonyl)-5-(prop-2-enylamino)thiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(5-bromothiophene-2-carbonyl)-5-(prop-2-enylamino)thiophene-3-carbonitrile is C=CCNc1sc(N)c(C#N)c1C(=O)c1ccc(Br)s1.
What is the InChIKey of 2-amino-4-(5-bromothiophene-2-carbonyl)-5-(prop-2-enylamino)thiophene-3-carbonitrile?
The InChIKey is UWKCABAZXGVMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3OS2/c1-2-5-17-13-10(7(6-15)12(16)20-13)11(18)8-3-4-9(14)19-8/h2-4,17H,1,5,16H2.
What are the key properties of 2-amino-4-(5-bromothiophene-2-carbonyl)-5-(prop-2-enylamino)thiophene-3-carbonitrile?
2-amino-4-(5-bromothiophene-2-carbonyl)-5-(prop-2-enylamino)thiophene-3-carbonitrile has a molecular weight of 368.28 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-bromothiophene-2-carbonyl)-5-(prop-2-enylamino)thiophene-3-carbonitrile is sourced from PubChem (CID 3965585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).