4-amino-5-(3-cyanobenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile

C16H14N4OS — CID 155559449

IUPAC4-amino-5-(3-cyanobenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile
SMILESCC(C)Nc1sc(C(=O)c2cccc(C#N)c2)c(N)c1C#N
InChIInChI=1S/C16H14N4OS/c1-9(2)20-16-12(8-18)13(19)15(22-16)14(21)11-5-3-4-10(6-11)7-17/h3-6,9,20H,19H2,1-2H3
InChIKeyYGAYPNUDKXPTOY-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.12
Rot. Bonds4

About 4-amino-5-(3-cyanobenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile

4-amino-5-(3-cyanobenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile (PubChem CID 155559449) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-amino-5-(3-cyanobenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-5-(3-cyanobenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile
PubChem CID155559449
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name4-amino-5-(3-cyanobenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile
SMILESCC(C)Nc1sc(C(=O)c2cccc(C#N)c2)c(N)c1C#N
InChIInChI=1S/C16H14N4OS/c1-9(2)20-16-12(8-18)13(19)15(22-16)14(21)11-5-3-4-10(6-11)7-17/h3-6,9,20H,19H2,1-2H3
InChIKeyYGAYPNUDKXPTOY-UHFFFAOYSA-N
XLogP3.12
TPSA102.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-Amino-2-anilino-5-benzoyl-3-thiophenecarbonitrile
CID 1479382
4-Amino-2-(4-fluoroanilino)-5-(4-fluorobenzoyl)thiophene-3-carbonitrile
CID 1086388
4-Amino-2-[(4-fluorophenyl)amino]-5-[(4-methylphenyl)carbonyl]thiophene-3-carbonitrile
CID 1507591
4-Amino-5-(cyclopropylcarbonyl)-2-(prop-2-en-1-ylamino)thiophene-3-carbonitrile
CID 658011
4-Amino-5-(4-fluoro-benzoyl)-2-phenylamino-thiophene-3-carbonitrile
CID 902385
4-Amino-5-[(4-methylphenyl)-oxomethyl]-2-(prop-2-enylamino)-3-thiophenecarbonitrile
CID 1841174
2-Allylamino-4-amino-5-benzoyl-thiophene-3-carbonitrile
CID 1963940
4-Amino-5-benzoyl-2-[(4-methylphenyl)amino]-N-(propan-2-YL)thiophene-3-carboxamide
CID 4660039
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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(3-cyanobenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile?
The IUPAC name of 4-amino-5-(3-cyanobenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile (CID 155559449) is 4-amino-5-(3-cyanobenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-5-(3-cyanobenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile?
The canonical SMILES for 4-amino-5-(3-cyanobenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile is CC(C)Nc1sc(C(=O)c2cccc(C#N)c2)c(N)c1C#N.
What is the InChIKey of 4-amino-5-(3-cyanobenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile?
The InChIKey is YGAYPNUDKXPTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS/c1-9(2)20-16-12(8-18)13(19)15(22-16)14(21)11-5-3-4-10(6-11)7-17/h3-6,9,20H,19H2,1-2H3.
What are the key properties of 4-amino-5-(3-cyanobenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile?
4-amino-5-(3-cyanobenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile has a molecular weight of 310.38 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(3-cyanobenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile is sourced from PubChem (CID 155559449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).