[4-[(1S)-1-[(5-benzhydrylthiophene-2-carbonyl)amino]-2-hydroxyethyl]phenyl]carbamic acid

C27H24N2O4S — CID 69269566

IUPAC[4-[(1S)-1-[(5-benzhydrylthiophene-2-carbonyl)amino]-2-hydroxyethyl]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc([C@@H](CO)NC(=O)c2ccc(C(c3ccccc3)c3ccccc3)s2)cc1
InChIInChI=1S/C27H24N2O4S/c30-17-22(18-11-13-21(14-12-18)28-27(32)33)29-26(31)24-16-15-23(34-24)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-16,22,25,28,30H,17H2,(H,29,31)(H,32,33)/t22-/m1/s1
InChIKeyWVEVQTUIWXVFOD-JOCHJYFZSA-N
MW472.57 g/mol
LogP5.48
Rot. Bonds8

About [4-[(1S)-1-[(5-benzhydrylthiophene-2-carbonyl)amino]-2-hydroxyethyl]phenyl]carbamic acid

[4-[(1S)-1-[(5-benzhydrylthiophene-2-carbonyl)amino]-2-hydroxyethyl]phenyl]carbamic acid (PubChem CID 69269566) has the molecular formula C27H24N2O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is [4-[(1S)-1-[(5-benzhydrylthiophene-2-carbonyl)amino]-2-hydroxyethyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[(1S)-1-[(5-benzhydrylthiophene-2-carbonyl)amino]-2-hydroxyethyl]phenyl]carbamic acid
PubChem CID69269566
Molecular FormulaC27H24N2O4S
Molecular Weight472.57 g/mol
Exact Mass472.15
IUPAC Name[4-[(1S)-1-[(5-benzhydrylthiophene-2-carbonyl)amino]-2-hydroxyethyl]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc([C@@H](CO)NC(=O)c2ccc(C(c3ccccc3)c3ccccc3)s2)cc1
InChIInChI=1S/C27H24N2O4S/c30-17-22(18-11-13-21(14-12-18)28-27(32)33)29-26(31)24-16-15-23(34-24)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-16,22,25,28,30H,17H2,(H,29,31)(H,32,33)/t22-/m1/s1
InChIKeyWVEVQTUIWXVFOD-JOCHJYFZSA-N
XLogP5.48
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze [4-[(1S)-1-[(5-benzhydrylthiophene-2-carbonyl)amino]-2-hydroxyethyl]phenyl]carbamic acid with MolForge

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Related Compounds

N-(2-hydroxy-1-phenylethyl)-5-methylthiophene-2-carboxamide
CID 63184449
5-chloro-N-(2-hydroxy-1-phenylethyl)thiophene-2-carboxamide
CID 63182495
N-(2-hydroxy-1-phenylethyl)-5-nitrothiophene-2-carboxamide
CID 63182470
1-N,3-N,5-N-tris(2-hydroxy-1-phenylethyl)benzene-1,3,5-tricarboxamide
CID 139248401
5-(2-aminopyrimidin-4-yl)-N-[(1R)-2-hydroxy-1-phenylethyl]thiophene-2-carboxamide
CID 59849648
N-(2-hydroxy-1-phenylethyl)benzamide
CID 14150746
2-N-hydroxy-5-N-(3-hydroxy-1-phenylpropyl)thiophene-2,5-dicarboxamide
CID 10064609
5-bromo-N-(2-bromo-1-phenylethyl)thiophene-2-carboxamide
CID 114311057
1-N,3-N-bis[(1S)-2-hydroxy-1-phenylethyl]benzene-1,3-dicarboxamide
CID 71413066
N-(2-hydroxy-1-phenylethyl)benzamide;hydrochloride
CID 175746997
N-(2-bromo-1-phenylethyl)-5-chlorothiophene-2-carboxamide
CID 113274761
(2S)-2-[4-(1-aminoethylideneamino)phenyl]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]acetic acid
CID 59775023

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-[(5-benzhydrylthiophene-2-carbonyl)amino]-2-hydroxyethyl]phenyl]carbamic acid?
The IUPAC name of [4-[(1S)-1-[(5-benzhydrylthiophene-2-carbonyl)amino]-2-hydroxyethyl]phenyl]carbamic acid (CID 69269566) is [4-[(1S)-1-[(5-benzhydrylthiophene-2-carbonyl)amino]-2-hydroxyethyl]phenyl]carbamic acid.
What is the SMILES notation for [4-[(1S)-1-[(5-benzhydrylthiophene-2-carbonyl)amino]-2-hydroxyethyl]phenyl]carbamic acid?
The canonical SMILES for [4-[(1S)-1-[(5-benzhydrylthiophene-2-carbonyl)amino]-2-hydroxyethyl]phenyl]carbamic acid is O=C(O)Nc1ccc([C@@H](CO)NC(=O)c2ccc(C(c3ccccc3)c3ccccc3)s2)cc1.
What is the InChIKey of [4-[(1S)-1-[(5-benzhydrylthiophene-2-carbonyl)amino]-2-hydroxyethyl]phenyl]carbamic acid?
The InChIKey is WVEVQTUIWXVFOD-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H24N2O4S/c30-17-22(18-11-13-21(14-12-18)28-27(32)33)29-26(31)24-16-15-23(34-24)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-16,22,25,28,30H,17H2,(H,29,31)(H,32,33)/t22-/m1/s1.
What are the key properties of [4-[(1S)-1-[(5-benzhydrylthiophene-2-carbonyl)amino]-2-hydroxyethyl]phenyl]carbamic acid?
[4-[(1S)-1-[(5-benzhydrylthiophene-2-carbonyl)amino]-2-hydroxyethyl]phenyl]carbamic acid has a molecular weight of 472.57 g/mol, XLogP of 5.48, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-[(5-benzhydrylthiophene-2-carbonyl)amino]-2-hydroxyethyl]phenyl]carbamic acid is sourced from PubChem (CID 69269566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).