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

C16H17N3OS — CID 47001262

IUPAC4-amino-5-(4-methylbenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile
SMILESCc1ccc(C(=O)c2sc(NC(C)C)c(C#N)c2N)cc1
InChIInChI=1S/C16H17N3OS/c1-9(2)19-16-12(8-17)13(18)15(21-16)14(20)11-6-4-10(3)5-7-11/h4-7,9,19H,18H2,1-3H3
InChIKeyPEBYITGPNXMRHB-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.56
Rot. Bonds4

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

4-amino-5-(4-methylbenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile (PubChem CID 47001262) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 4-amino-5-(4-methylbenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-5-(4-methylbenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile
PubChem CID47001262
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name4-amino-5-(4-methylbenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile
SMILESCc1ccc(C(=O)c2sc(NC(C)C)c(C#N)c2N)cc1
InChIInChI=1S/C16H17N3OS/c1-9(2)19-16-12(8-17)13(18)15(21-16)14(20)11-6-4-10(3)5-7-11/h4-7,9,19H,18H2,1-3H3
InChIKeyPEBYITGPNXMRHB-UHFFFAOYSA-N
XLogP3.56
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4-methylbenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile?
The IUPAC name of 4-amino-5-(4-methylbenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile (CID 47001262) is 4-amino-5-(4-methylbenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-5-(4-methylbenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile?
The canonical SMILES for 4-amino-5-(4-methylbenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile is Cc1ccc(C(=O)c2sc(NC(C)C)c(C#N)c2N)cc1.
What is the InChIKey of 4-amino-5-(4-methylbenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile?
The InChIKey is PEBYITGPNXMRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-9(2)19-16-12(8-17)13(18)15(21-16)14(20)11-6-4-10(3)5-7-11/h4-7,9,19H,18H2,1-3H3.
What are the key properties of 4-amino-5-(4-methylbenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile?
4-amino-5-(4-methylbenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile has a molecular weight of 299.40 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(4-methylbenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile is sourced from PubChem (CID 47001262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).