[2-amino-5-phenyl-4-[(4-propan-2-yloxyphenyl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone

C27H24ClNO2S — CID 122188055

IUPAC[2-amino-5-phenyl-4-[(4-propan-2-yloxyphenyl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESCC(C)Oc1ccc(Cc2c(-c3ccccc3)sc(N)c2C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H24ClNO2S/c1-17(2)31-22-14-8-18(9-15-22)16-23-24(25(30)19-10-12-21(28)13-11-19)27(29)32-26(23)20-6-4-3-5-7-20/h3-15,17H,16,29H2,1-2H3
InChIKeyGMGWVCSRZGUKRX-UHFFFAOYSA-N
MW462.01 g/mol
LogP7.26
Rot. Bonds7

About [2-amino-5-phenyl-4-[(4-propan-2-yloxyphenyl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone

[2-amino-5-phenyl-4-[(4-propan-2-yloxyphenyl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (PubChem CID 122188055) has the molecular formula C27H24ClNO2S and a molecular weight of 462.01 g/mol. Its IUPAC name is [2-amino-5-phenyl-4-[(4-propan-2-yloxyphenyl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-amino-5-phenyl-4-[(4-propan-2-yloxyphenyl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
PubChem CID122188055
Molecular FormulaC27H24ClNO2S
Molecular Weight462.01 g/mol
Exact Mass461.12
IUPAC Name[2-amino-5-phenyl-4-[(4-propan-2-yloxyphenyl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESCC(C)Oc1ccc(Cc2c(-c3ccccc3)sc(N)c2C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H24ClNO2S/c1-17(2)31-22-14-8-18(9-15-22)16-23-24(25(30)19-10-12-21(28)13-11-19)27(29)32-26(23)20-6-4-3-5-7-20/h3-15,17H,16,29H2,1-2H3
InChIKeyGMGWVCSRZGUKRX-UHFFFAOYSA-N
XLogP7.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.01
LogP ≤ 57.26
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-5-phenyl-4-[(4-propan-2-yloxyphenyl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [2-amino-5-phenyl-4-[(4-propan-2-yloxyphenyl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (CID 122188055) is [2-amino-5-phenyl-4-[(4-propan-2-yloxyphenyl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [2-amino-5-phenyl-4-[(4-propan-2-yloxyphenyl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [2-amino-5-phenyl-4-[(4-propan-2-yloxyphenyl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is CC(C)Oc1ccc(Cc2c(-c3ccccc3)sc(N)c2C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-amino-5-phenyl-4-[(4-propan-2-yloxyphenyl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The InChIKey is GMGWVCSRZGUKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO2S/c1-17(2)31-22-14-8-18(9-15-22)16-23-24(25(30)19-10-12-21(28)13-11-19)27(29)32-26(23)20-6-4-3-5-7-20/h3-15,17H,16,29H2,1-2H3.
What are the key properties of [2-amino-5-phenyl-4-[(4-propan-2-yloxyphenyl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
[2-amino-5-phenyl-4-[(4-propan-2-yloxyphenyl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone has a molecular weight of 462.01 g/mol, XLogP of 7.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-phenyl-4-[(4-propan-2-yloxyphenyl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 122188055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).