N-[4-[3-(3,4-dichlorophenyl)propyl]phenyl]-4-hydroxy-2H-thiochromene-3-carboxamide

C25H21Cl2NO2S — CID 54718561

IUPACN-[4-[3-(3,4-dichlorophenyl)propyl]phenyl]-4-hydroxy-2H-thiochromene-3-carboxamide
SMILESO=C(Nc1ccc(CCCc2ccc(Cl)c(Cl)c2)cc1)C1=C(O)c2ccccc2SC1
InChIInChI=1S/C25H21Cl2NO2S/c26-21-13-10-17(14-22(21)27)5-3-4-16-8-11-18(12-9-16)28-25(30)20-15-31-23-7-2-1-6-19(23)24(20)29/h1-2,6-14,29H,3-5,15H2,(H,28,30)
InChIKeyOWIQGELQNNBLHJ-UHFFFAOYSA-N
MW470.42 g/mol
LogP7.18
Rot. Bonds6

About N-[4-[3-(3,4-dichlorophenyl)propyl]phenyl]-4-hydroxy-2H-thiochromene-3-carboxamide

N-[4-[3-(3,4-dichlorophenyl)propyl]phenyl]-4-hydroxy-2H-thiochromene-3-carboxamide (PubChem CID 54718561) has the molecular formula C25H21Cl2NO2S and a molecular weight of 470.42 g/mol. Its IUPAC name is N-[4-[3-(3,4-dichlorophenyl)propyl]phenyl]-4-hydroxy-2H-thiochromene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(3,4-dichlorophenyl)propyl]phenyl]-4-hydroxy-2H-thiochromene-3-carboxamide
PubChem CID54718561
Molecular FormulaC25H21Cl2NO2S
Molecular Weight470.42 g/mol
Exact Mass469.07
IUPAC NameN-[4-[3-(3,4-dichlorophenyl)propyl]phenyl]-4-hydroxy-2H-thiochromene-3-carboxamide
SMILESO=C(Nc1ccc(CCCc2ccc(Cl)c(Cl)c2)cc1)C1=C(O)c2ccccc2SC1
InChIInChI=1S/C25H21Cl2NO2S/c26-21-13-10-17(14-22(21)27)5-3-4-16-8-11-18(12-9-16)28-25(30)20-15-31-23-7-2-1-6-19(23)24(20)29/h1-2,6-14,29H,3-5,15H2,(H,28,30)
InChIKeyOWIQGELQNNBLHJ-UHFFFAOYSA-N
XLogP7.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.42
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[2-(2,4-dimethoxyphenyl)ethyl]phenyl]-4-hydroxy-2H-thiochromene-3-carboxamide
CID 54690117
6-chloro-N-(3-chlorophenyl)-4-hydroxy-2H-thiochromene-3-carboxamide
CID 54690137
4-butyl-N-(3,4-dichlorophenyl)benzamide
CID 3618565
N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-4-hydroxy-2H-1,2-benzothiazine-3-carboxamide
CID 54718559
N-[2-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-(4-hydroxy-2H-thiochromen-3-yl)-2-oxoacetamide
CID 70361059
4-[4-[(2,5-dichlorobenzoyl)amino]phenyl]butanoic acid
CID 21037055
2-[4-[5-(3,4-dichlorophenyl)pentyl]anilino]benzoic acid
CID 22269764
N-(4-ethylphenyl)-2,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxamide
CID 6625708
1-N'-(3,4-dichlorophenyl)-1-N-(2-phenylethyl)cyclopropane-1,1-dicarboxamide
CID 108977196
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-1-phenyl-2H-pyrrole-3-carboxamide
CID 89489395
2-[(3,4-dichlorophenyl)carbamoyl]cyclohexene-1-carboxylic acid
CID 53270474
3-[3-[3-(3,4-dichlorophenyl)propyl]phenyl]-1-methoxy-1-methylurea
CID 54419076

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(3,4-dichlorophenyl)propyl]phenyl]-4-hydroxy-2H-thiochromene-3-carboxamide?
The IUPAC name of N-[4-[3-(3,4-dichlorophenyl)propyl]phenyl]-4-hydroxy-2H-thiochromene-3-carboxamide (CID 54718561) is N-[4-[3-(3,4-dichlorophenyl)propyl]phenyl]-4-hydroxy-2H-thiochromene-3-carboxamide.
What is the SMILES notation for N-[4-[3-(3,4-dichlorophenyl)propyl]phenyl]-4-hydroxy-2H-thiochromene-3-carboxamide?
The canonical SMILES for N-[4-[3-(3,4-dichlorophenyl)propyl]phenyl]-4-hydroxy-2H-thiochromene-3-carboxamide is O=C(Nc1ccc(CCCc2ccc(Cl)c(Cl)c2)cc1)C1=C(O)c2ccccc2SC1.
What is the InChIKey of N-[4-[3-(3,4-dichlorophenyl)propyl]phenyl]-4-hydroxy-2H-thiochromene-3-carboxamide?
The InChIKey is OWIQGELQNNBLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2NO2S/c26-21-13-10-17(14-22(21)27)5-3-4-16-8-11-18(12-9-16)28-25(30)20-15-31-23-7-2-1-6-19(23)24(20)29/h1-2,6-14,29H,3-5,15H2,(H,28,30).
What are the key properties of N-[4-[3-(3,4-dichlorophenyl)propyl]phenyl]-4-hydroxy-2H-thiochromene-3-carboxamide?
N-[4-[3-(3,4-dichlorophenyl)propyl]phenyl]-4-hydroxy-2H-thiochromene-3-carboxamide has a molecular weight of 470.42 g/mol, XLogP of 7.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(3,4-dichlorophenyl)propyl]phenyl]-4-hydroxy-2H-thiochromene-3-carboxamide is sourced from PubChem (CID 54718561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).