[2-amino-4-(2,2-dimethylpropyl)-5-pyridin-4-ylthiophen-3-yl]-(4-chlorophenyl)methanone

C21H21ClN2OS — CID 73058247

IUPAC[2-amino-4-(2,2-dimethylpropyl)-5-pyridin-4-ylthiophen-3-yl]-(4-chlorophenyl)methanone
SMILESCC(C)(C)Cc1c(-c2ccncc2)sc(N)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2OS/c1-21(2,3)12-16-17(18(25)13-4-6-15(22)7-5-13)20(23)26-19(16)14-8-10-24-11-9-14/h4-11H,12,23H2,1-3H3
InChIKeyQRQMTNZLDPZBKO-UHFFFAOYSA-N
MW384.93 g/mol
LogP5.87
Rot. Bonds4

About [2-amino-4-(2,2-dimethylpropyl)-5-pyridin-4-ylthiophen-3-yl]-(4-chlorophenyl)methanone

[2-amino-4-(2,2-dimethylpropyl)-5-pyridin-4-ylthiophen-3-yl]-(4-chlorophenyl)methanone (PubChem CID 73058247) has the molecular formula C21H21ClN2OS and a molecular weight of 384.93 g/mol. Its IUPAC name is [2-amino-4-(2,2-dimethylpropyl)-5-pyridin-4-ylthiophen-3-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-amino-4-(2,2-dimethylpropyl)-5-pyridin-4-ylthiophen-3-yl]-(4-chlorophenyl)methanone
PubChem CID73058247
Molecular FormulaC21H21ClN2OS
Molecular Weight384.93 g/mol
Exact Mass384.11
IUPAC Name[2-amino-4-(2,2-dimethylpropyl)-5-pyridin-4-ylthiophen-3-yl]-(4-chlorophenyl)methanone
SMILESCC(C)(C)Cc1c(-c2ccncc2)sc(N)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2OS/c1-21(2,3)12-16-17(18(25)13-4-6-15(22)7-5-13)20(23)26-19(16)14-8-10-24-11-9-14/h4-11H,12,23H2,1-3H3
InChIKeyQRQMTNZLDPZBKO-UHFFFAOYSA-N
XLogP5.87
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.93
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(2,2-dimethylpropyl)-5-pyridin-4-ylthiophen-3-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [2-amino-4-(2,2-dimethylpropyl)-5-pyridin-4-ylthiophen-3-yl]-(4-chlorophenyl)methanone (CID 73058247) is [2-amino-4-(2,2-dimethylpropyl)-5-pyridin-4-ylthiophen-3-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [2-amino-4-(2,2-dimethylpropyl)-5-pyridin-4-ylthiophen-3-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [2-amino-4-(2,2-dimethylpropyl)-5-pyridin-4-ylthiophen-3-yl]-(4-chlorophenyl)methanone is CC(C)(C)Cc1c(-c2ccncc2)sc(N)c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-amino-4-(2,2-dimethylpropyl)-5-pyridin-4-ylthiophen-3-yl]-(4-chlorophenyl)methanone?
The InChIKey is QRQMTNZLDPZBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2OS/c1-21(2,3)12-16-17(18(25)13-4-6-15(22)7-5-13)20(23)26-19(16)14-8-10-24-11-9-14/h4-11H,12,23H2,1-3H3.
What are the key properties of [2-amino-4-(2,2-dimethylpropyl)-5-pyridin-4-ylthiophen-3-yl]-(4-chlorophenyl)methanone?
[2-amino-4-(2,2-dimethylpropyl)-5-pyridin-4-ylthiophen-3-yl]-(4-chlorophenyl)methanone has a molecular weight of 384.93 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(2,2-dimethylpropyl)-5-pyridin-4-ylthiophen-3-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 73058247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).