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

C12H13N3OS — CID 658011

IUPAC4-amino-5-(cyclopropanecarbonyl)-2-(prop-2-enylamino)thiophene-3-carbonitrile
SMILESC=CCNc1sc(C(=O)C2CC2)c(N)c1C#N
InChIInChI=1S/C12H13N3OS/c1-2-5-15-12-8(6-13)9(14)11(17-12)10(16)7-3-4-7/h2,7,15H,1,3-5,14H2
InChIKeyVYXOATAAHJWUIN-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.39
Rot. Bonds5

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

4-amino-5-(cyclopropanecarbonyl)-2-(prop-2-enylamino)thiophene-3-carbonitrile (PubChem CID 658011) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-amino-5-(cyclopropanecarbonyl)-2-(prop-2-enylamino)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-5-(cyclopropanecarbonyl)-2-(prop-2-enylamino)thiophene-3-carbonitrile
PubChem CID658011
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name4-amino-5-(cyclopropanecarbonyl)-2-(prop-2-enylamino)thiophene-3-carbonitrile
SMILESC=CCNc1sc(C(=O)C2CC2)c(N)c1C#N
InChIInChI=1S/C12H13N3OS/c1-2-5-15-12-8(6-13)9(14)11(17-12)10(16)7-3-4-7/h2,7,15H,1,3-5,14H2
InChIKeyVYXOATAAHJWUIN-UHFFFAOYSA-N
XLogP2.39
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Amino-5-[(4-methylphenyl)-oxomethyl]-2-(prop-2-enylamino)-3-thiophenecarbonitrile
CID 1841174
2-(Allylamino)-4-amino-5-[(5-bromo-2-thienyl)carbonyl]-3-thiophenecarbonitrile
CID 1893291
2-Allylamino-4-amino-5-benzoyl-thiophene-3-carbonitrile
CID 1963940
4-Amino-5-(5-iodothiophene-2-carbonyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile
CID 155521164
4-Amino-5-(5-methylthiophene-2-carbonyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile
CID 155566733
5-Acetyl-4-amino-2-(isopropylamino)thiophene-3-carbonitrile
CID 42647778
4-Amino-5-(cyclopropylcarbonyl)-2-(phenylamino)thiophene-3-carbonitrile
CID 911793
2-Allylamino-4-amino-5-(thiophene-2-carbonyl)-thiophene-3-carbonitrile
CID 653748
4-Amino-2-(ethylamino)-5-(thiophene-2-carbonyl)thiophene-3-carbonitrile
CID 660621
2-(Allylamino)-4-amino-5-(2,2-dimethylpropanoyl)-3-thiophenecarbonitrile
CID 2216908
4-Amino-5-benzoyl-2-(isopropylamino)thiophene-3-carbonitrile
CID 42647802
4-Amino-5-[(4-fluorophenyl)carbonyl]-2-(prop-2-en-1-ylamino)thiophene-3-carbonitrile
CID 1830773

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(cyclopropanecarbonyl)-2-(prop-2-enylamino)thiophene-3-carbonitrile?
The IUPAC name of 4-amino-5-(cyclopropanecarbonyl)-2-(prop-2-enylamino)thiophene-3-carbonitrile (CID 658011) is 4-amino-5-(cyclopropanecarbonyl)-2-(prop-2-enylamino)thiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-5-(cyclopropanecarbonyl)-2-(prop-2-enylamino)thiophene-3-carbonitrile?
The canonical SMILES for 4-amino-5-(cyclopropanecarbonyl)-2-(prop-2-enylamino)thiophene-3-carbonitrile is C=CCNc1sc(C(=O)C2CC2)c(N)c1C#N.
What is the InChIKey of 4-amino-5-(cyclopropanecarbonyl)-2-(prop-2-enylamino)thiophene-3-carbonitrile?
The InChIKey is VYXOATAAHJWUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-2-5-15-12-8(6-13)9(14)11(17-12)10(16)7-3-4-7/h2,7,15H,1,3-5,14H2.
What are the key properties of 4-amino-5-(cyclopropanecarbonyl)-2-(prop-2-enylamino)thiophene-3-carbonitrile?
4-amino-5-(cyclopropanecarbonyl)-2-(prop-2-enylamino)thiophene-3-carbonitrile has a molecular weight of 247.32 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(cyclopropanecarbonyl)-2-(prop-2-enylamino)thiophene-3-carbonitrile is sourced from PubChem (CID 658011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).