[2-amino-4-(2,2-dimethylpropyl)-5-hept-1-ynylthiophen-3-yl]-(4-chlorophenyl)methanone

C23H28ClNOS — CID 118713075

IUPAC[2-amino-4-(2,2-dimethylpropyl)-5-hept-1-ynylthiophen-3-yl]-(4-chlorophenyl)methanone
SMILESCCCCCC#Cc1sc(N)c(C(=O)c2ccc(Cl)cc2)c1CC(C)(C)C
InChIInChI=1S/C23H28ClNOS/c1-5-6-7-8-9-10-19-18(15-23(2,3)4)20(22(25)27-19)21(26)16-11-13-17(24)14-12-16/h11-14H,5-8,15,25H2,1-4H3
InChIKeyCZLLVPFIEJSVLE-UHFFFAOYSA-N
MW402.00 g/mol
LogP6.74
Rot. Bonds6

About [2-amino-4-(2,2-dimethylpropyl)-5-hept-1-ynylthiophen-3-yl]-(4-chlorophenyl)methanone

[2-amino-4-(2,2-dimethylpropyl)-5-hept-1-ynylthiophen-3-yl]-(4-chlorophenyl)methanone (PubChem CID 118713075) has the molecular formula C23H28ClNOS and a molecular weight of 402.00 g/mol. Its IUPAC name is [2-amino-4-(2,2-dimethylpropyl)-5-hept-1-ynylthiophen-3-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-amino-4-(2,2-dimethylpropyl)-5-hept-1-ynylthiophen-3-yl]-(4-chlorophenyl)methanone
PubChem CID118713075
Molecular FormulaC23H28ClNOS
Molecular Weight402.00 g/mol
Exact Mass401.16
IUPAC Name[2-amino-4-(2,2-dimethylpropyl)-5-hept-1-ynylthiophen-3-yl]-(4-chlorophenyl)methanone
SMILESCCCCCC#Cc1sc(N)c(C(=O)c2ccc(Cl)cc2)c1CC(C)(C)C
InChIInChI=1S/C23H28ClNOS/c1-5-6-7-8-9-10-19-18(15-23(2,3)4)20(22(25)27-19)21(26)16-11-13-17(24)14-12-16/h11-14H,5-8,15,25H2,1-4H3
InChIKeyCZLLVPFIEJSVLE-UHFFFAOYSA-N
XLogP6.74
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.00
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(2,2-dimethylpropyl)-5-hept-1-ynylthiophen-3-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [2-amino-4-(2,2-dimethylpropyl)-5-hept-1-ynylthiophen-3-yl]-(4-chlorophenyl)methanone (CID 118713075) is [2-amino-4-(2,2-dimethylpropyl)-5-hept-1-ynylthiophen-3-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [2-amino-4-(2,2-dimethylpropyl)-5-hept-1-ynylthiophen-3-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [2-amino-4-(2,2-dimethylpropyl)-5-hept-1-ynylthiophen-3-yl]-(4-chlorophenyl)methanone is CCCCCC#Cc1sc(N)c(C(=O)c2ccc(Cl)cc2)c1CC(C)(C)C.
What is the InChIKey of [2-amino-4-(2,2-dimethylpropyl)-5-hept-1-ynylthiophen-3-yl]-(4-chlorophenyl)methanone?
The InChIKey is CZLLVPFIEJSVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNOS/c1-5-6-7-8-9-10-19-18(15-23(2,3)4)20(22(25)27-19)21(26)16-11-13-17(24)14-12-16/h11-14H,5-8,15,25H2,1-4H3.
What are the key properties of [2-amino-4-(2,2-dimethylpropyl)-5-hept-1-ynylthiophen-3-yl]-(4-chlorophenyl)methanone?
[2-amino-4-(2,2-dimethylpropyl)-5-hept-1-ynylthiophen-3-yl]-(4-chlorophenyl)methanone has a molecular weight of 402.00 g/mol, XLogP of 6.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(2,2-dimethylpropyl)-5-hept-1-ynylthiophen-3-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 118713075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).