[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(5-formylthiophen-2-yl)phenyl]-3,3-dimethylbutyl]carbamic acid

C26H28ClNO4S — CID 87962229

IUPAC[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(5-formylthiophen-2-yl)phenyl]-3,3-dimethylbutyl]carbamic acid
SMILESCC(C)(C)C(CN(C[C@H](O)c1cccc(Cl)c1)C(=O)O)c1ccc(-c2ccc(C=O)s2)cc1
InChIInChI=1S/C26H28ClNO4S/c1-26(2,3)22(17-7-9-18(10-8-17)24-12-11-21(16-29)33-24)14-28(25(31)32)15-23(30)19-5-4-6-20(27)13-19/h4-13,16,22-23,30H,14-15H2,1-3H3,(H,31,32)/t22?,23-/m0/s1
InChIKeyQGBFKWQGQXMPOH-WCSIJFPASA-N
MW486.03 g/mol
LogP6.72
Rot. Bonds8

About [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(5-formylthiophen-2-yl)phenyl]-3,3-dimethylbutyl]carbamic acid

[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(5-formylthiophen-2-yl)phenyl]-3,3-dimethylbutyl]carbamic acid (PubChem CID 87962229) has the molecular formula C26H28ClNO4S and a molecular weight of 486.03 g/mol. Its IUPAC name is [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(5-formylthiophen-2-yl)phenyl]-3,3-dimethylbutyl]carbamic acid.

Molecular Properties

Compound Name[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(5-formylthiophen-2-yl)phenyl]-3,3-dimethylbutyl]carbamic acid
PubChem CID87962229
Molecular FormulaC26H28ClNO4S
Molecular Weight486.03 g/mol
Exact Mass485.14
IUPAC Name[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(5-formylthiophen-2-yl)phenyl]-3,3-dimethylbutyl]carbamic acid
SMILESCC(C)(C)C(CN(C[C@H](O)c1cccc(Cl)c1)C(=O)O)c1ccc(-c2ccc(C=O)s2)cc1
InChIInChI=1S/C26H28ClNO4S/c1-26(2,3)22(17-7-9-18(10-8-17)24-12-11-21(16-29)33-24)14-28(25(31)32)15-23(30)19-5-4-6-20(27)13-19/h4-13,16,22-23,30H,14-15H2,1-3H3,(H,31,32)/t22?,23-/m0/s1
InChIKeyQGBFKWQGQXMPOH-WCSIJFPASA-N
XLogP6.72
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.03
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(5-formylthiophen-2-yl)phenyl]-3,3-dimethylbutyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[7-(5-formylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 91054506
[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-formyl-2,3-dimethylphenyl)phenyl]ethyl]carbamic acid
CID 87673747
2-(4-aminophenyl)ethyl-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamic acid
CID 69052441
3-[5-(3-chlorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 53412007
1-(3-chlorophenyl)-2-[2-(4-methylphenyl)ethylamino]ethanol
CID 23322163
5-[4-(hydroxymethyl)phenyl]thiophene-2-carbaldehyde
CID 23080398
[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamic acid
CID 69053548
2-[[5-(3-chlorophenyl)thiophen-2-yl]methylidene]-3-methylbutanal
CID 79334624
5-[4-[(2-methylpropan-2-yl)oxy]phenyl]thiophene-2-carbaldehyde
CID 82484736
1-[[2-(3-chlorophenyl)-2-hydroxyethyl]-ethylamino]-2-methylpropan-2-ol
CID 111496501
2-amino-1-(3-chlorophenyl)ethanol;carbonic acid
CID 67865938
2-(3-chlorophenyl)-3,3-dimethylbutanoic acid
CID 83823565

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(5-formylthiophen-2-yl)phenyl]-3,3-dimethylbutyl]carbamic acid?
The IUPAC name of [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(5-formylthiophen-2-yl)phenyl]-3,3-dimethylbutyl]carbamic acid (CID 87962229) is [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(5-formylthiophen-2-yl)phenyl]-3,3-dimethylbutyl]carbamic acid.
What is the SMILES notation for [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(5-formylthiophen-2-yl)phenyl]-3,3-dimethylbutyl]carbamic acid?
The canonical SMILES for [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(5-formylthiophen-2-yl)phenyl]-3,3-dimethylbutyl]carbamic acid is CC(C)(C)C(CN(C[C@H](O)c1cccc(Cl)c1)C(=O)O)c1ccc(-c2ccc(C=O)s2)cc1.
What is the InChIKey of [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(5-formylthiophen-2-yl)phenyl]-3,3-dimethylbutyl]carbamic acid?
The InChIKey is QGBFKWQGQXMPOH-WCSIJFPASA-N. The full InChI is InChI=1S/C26H28ClNO4S/c1-26(2,3)22(17-7-9-18(10-8-17)24-12-11-21(16-29)33-24)14-28(25(31)32)15-23(30)19-5-4-6-20(27)13-19/h4-13,16,22-23,30H,14-15H2,1-3H3,(H,31,32)/t22?,23-/m0/s1.
What are the key properties of [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(5-formylthiophen-2-yl)phenyl]-3,3-dimethylbutyl]carbamic acid?
[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(5-formylthiophen-2-yl)phenyl]-3,3-dimethylbutyl]carbamic acid has a molecular weight of 486.03 g/mol, XLogP of 6.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(5-formylthiophen-2-yl)phenyl]-3,3-dimethylbutyl]carbamic acid is sourced from PubChem (CID 87962229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).