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

C16H17N3O2S — CID 43831079

IUPAC4-amino-5-(4-methoxybenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile
SMILESCOc1ccc(C(=O)c2sc(NC(C)C)c(C#N)c2N)cc1
InChIInChI=1S/C16H17N3O2S/c1-9(2)19-16-12(8-17)13(18)15(22-16)14(20)10-4-6-11(21-3)7-5-10/h4-7,9,19H,18H2,1-3H3
InChIKeyZKNXQBCWJRCLQQ-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.26
Rot. Bonds5

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

4-amino-5-(4-methoxybenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile (PubChem CID 43831079) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 4-amino-5-(4-methoxybenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-5-(4-methoxybenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile
PubChem CID43831079
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name4-amino-5-(4-methoxybenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile
SMILESCOc1ccc(C(=O)c2sc(NC(C)C)c(C#N)c2N)cc1
InChIInChI=1S/C16H17N3O2S/c1-9(2)19-16-12(8-17)13(18)15(22-16)14(20)10-4-6-11(21-3)7-5-10/h4-7,9,19H,18H2,1-3H3
InChIKeyZKNXQBCWJRCLQQ-UHFFFAOYSA-N
XLogP3.26
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone
CID 42647858
5-(adamantane-1-carbonyl)-4-amino-2-(4-methoxyanilino)thiophene-3-carbonitrile
CID 2961873
3-amino-4-cyano-N-(5-methyl-1,2-oxazol-3-yl)-5-(propan-2-ylamino)thiophene-2-carboxamide
CID 47000856
3,6-diamino-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile
CID 6960206
4-amino-2-anilino-5-(4-methoxybenzoyl)thiophene-3-carboxamide
CID 2380326
4-amino-5-benzoyl-2-(2-cyanoanilino)thiophene-3-carbonitrile
CID 4275802
N-[3-cyano-4-methyl-5-(pyrrolidine-1-carbonyl)thiophen-2-yl]-4-methoxybenzamide
CID 1131597
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methoxybenzamide
CID 775351
3-amino-4-cyano-5-(1-methoxypropan-2-ylamino)-N,N-dimethylthiophene-2-carboxamide
CID 103425102
(3-amino-6-propan-2-ylthieno[2,3-b]pyridin-2-yl)-(4-methoxyphenyl)methanone
CID 23773346
3-amino-4-cyano-5-(1-pyrrolidin-1-ylpropan-2-ylamino)thiophene-2-carboxamide
CID 103508485
[3-amino-5-(3,4-dimethoxyanilino)-4-isocyanothiophen-2-yl]-(4-methoxyphenyl)methanone
CID 87527344

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4-methoxybenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile?
The IUPAC name of 4-amino-5-(4-methoxybenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile (CID 43831079) is 4-amino-5-(4-methoxybenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-5-(4-methoxybenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile?
The canonical SMILES for 4-amino-5-(4-methoxybenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile is COc1ccc(C(=O)c2sc(NC(C)C)c(C#N)c2N)cc1.
What is the InChIKey of 4-amino-5-(4-methoxybenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile?
The InChIKey is ZKNXQBCWJRCLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-9(2)19-16-12(8-17)13(18)15(22-16)14(20)10-4-6-11(21-3)7-5-10/h4-7,9,19H,18H2,1-3H3.
What are the key properties of 4-amino-5-(4-methoxybenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile?
4-amino-5-(4-methoxybenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile has a molecular weight of 315.40 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(4-methoxybenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile is sourced from PubChem (CID 43831079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).