N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-(2-phenylmethoxyphenyl)thiophene-2-carboxamide

C25H21ClN2O2S2 — CID 169144935

IUPACN-[3-chloro-5-(methylsulfanylamino)phenyl]-4-(2-phenylmethoxyphenyl)thiophene-2-carboxamide
SMILESCSNc1cc(Cl)cc(NC(=O)c2cc(-c3ccccc3OCc3ccccc3)cs2)c1
InChIInChI=1S/C25H21ClN2O2S2/c1-31-28-21-13-19(26)12-20(14-21)27-25(29)24-11-18(16-32-24)22-9-5-6-10-23(22)30-15-17-7-3-2-4-8-17/h2-14,16,28H,15H2,1H3,(H,27,29)
InChIKeyUYFDHMDDCKDZTQ-UHFFFAOYSA-N
MW481.04 g/mol
LogP7.59
Rot. Bonds8

About N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-(2-phenylmethoxyphenyl)thiophene-2-carboxamide

N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-(2-phenylmethoxyphenyl)thiophene-2-carboxamide (PubChem CID 169144935) has the molecular formula C25H21ClN2O2S2 and a molecular weight of 481.04 g/mol. Its IUPAC name is N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-(2-phenylmethoxyphenyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-5-(methylsulfanylamino)phenyl]-4-(2-phenylmethoxyphenyl)thiophene-2-carboxamide
PubChem CID169144935
Molecular FormulaC25H21ClN2O2S2
Molecular Weight481.04 g/mol
Exact Mass480.07
IUPAC NameN-[3-chloro-5-(methylsulfanylamino)phenyl]-4-(2-phenylmethoxyphenyl)thiophene-2-carboxamide
SMILESCSNc1cc(Cl)cc(NC(=O)c2cc(-c3ccccc3OCc3ccccc3)cs2)c1
InChIInChI=1S/C25H21ClN2O2S2/c1-31-28-21-13-19(26)12-20(14-21)27-25(29)24-11-18(16-32-24)22-9-5-6-10-23(22)30-15-17-7-3-2-4-8-17/h2-14,16,28H,15H2,1H3,(H,27,29)
InChIKeyUYFDHMDDCKDZTQ-UHFFFAOYSA-N
XLogP7.59
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.04
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-chlorophenoxy)methyl]-N-(3,5-dichlorophenyl)thiophene-2-carboxamide
CID 19503002
4-N-(3-chloro-5-methoxyphenyl)-2-N-[3-(methylsulfanylamino)phenyl]thiophene-2,4-dicarboxamide
CID 169152165
N-(3,5-dimethylphenyl)-4-[(2-ethoxyphenoxy)methyl]thiophene-2-carboxamide
CID 19486859
N-[3-(methylsulfanylamino)phenyl]-4-pyrimidin-2-ylthiophene-2-carboxamide
CID 169152136
N-(3,5-dichlorophenyl)-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19469372
4-[(2,3-dimethylphenoxy)methyl]-N-phenylthiophene-2-carboxamide
CID 19495261
N-(3,5-dichlorophenyl)-4-[(3,5-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19505356
N-(3-chlorophenyl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide
CID 19501054
N-(3-chloro-4-methoxyphenyl)-4-[(2-chlorophenoxy)methyl]thiophene-2-carboxamide
CID 19503027
N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-[5-(3,3-difluoroazetidin-1-yl)-3-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]-5-methylthiophene-2-carboxamide
CID 176708517
N-[3-(methylsulfanylamino)phenyl]-4-pyrimidin-5-ylthiophene-2-carboxamide
CID 169152096
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(2-methoxyphenoxy)methyl]thiophene-2-carboxamide
CID 19496923

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-(2-phenylmethoxyphenyl)thiophene-2-carboxamide?
The IUPAC name of N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-(2-phenylmethoxyphenyl)thiophene-2-carboxamide (CID 169144935) is N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-(2-phenylmethoxyphenyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-(2-phenylmethoxyphenyl)thiophene-2-carboxamide?
The canonical SMILES for N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-(2-phenylmethoxyphenyl)thiophene-2-carboxamide is CSNc1cc(Cl)cc(NC(=O)c2cc(-c3ccccc3OCc3ccccc3)cs2)c1.
What is the InChIKey of N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-(2-phenylmethoxyphenyl)thiophene-2-carboxamide?
The InChIKey is UYFDHMDDCKDZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O2S2/c1-31-28-21-13-19(26)12-20(14-21)27-25(29)24-11-18(16-32-24)22-9-5-6-10-23(22)30-15-17-7-3-2-4-8-17/h2-14,16,28H,15H2,1H3,(H,27,29).
What are the key properties of N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-(2-phenylmethoxyphenyl)thiophene-2-carboxamide?
N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-(2-phenylmethoxyphenyl)thiophene-2-carboxamide has a molecular weight of 481.04 g/mol, XLogP of 7.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-(2-phenylmethoxyphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 169144935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).