4-N-(3-chloro-5-methoxyphenyl)-2-N-[3-(methylsulfanylamino)phenyl]thiophene-2,4-dicarboxamide

C20H18ClN3O3S2 — CID 169152165

IUPAC4-N-(3-chloro-5-methoxyphenyl)-2-N-[3-(methylsulfanylamino)phenyl]thiophene-2,4-dicarboxamide
SMILESCOc1cc(Cl)cc(NC(=O)c2csc(C(=O)Nc3cccc(NSC)c3)c2)c1
InChIInChI=1S/C20H18ClN3O3S2/c1-27-17-8-13(21)7-16(10-17)23-19(25)12-6-18(29-11-12)20(26)22-14-4-3-5-15(9-14)24-28-2/h3-11,24H,1-2H3,(H,22,26)(H,23,25)
InChIKeyGEGQOQVAMBPQLP-UHFFFAOYSA-N
MW447.97 g/mol
LogP5.60
Rot. Bonds7

About 4-N-(3-chloro-5-methoxyphenyl)-2-N-[3-(methylsulfanylamino)phenyl]thiophene-2,4-dicarboxamide

4-N-(3-chloro-5-methoxyphenyl)-2-N-[3-(methylsulfanylamino)phenyl]thiophene-2,4-dicarboxamide (PubChem CID 169152165) has the molecular formula C20H18ClN3O3S2 and a molecular weight of 447.97 g/mol. Its IUPAC name is 4-N-(3-chloro-5-methoxyphenyl)-2-N-[3-(methylsulfanylamino)phenyl]thiophene-2,4-dicarboxamide.

Molecular Properties

Compound Name4-N-(3-chloro-5-methoxyphenyl)-2-N-[3-(methylsulfanylamino)phenyl]thiophene-2,4-dicarboxamide
PubChem CID169152165
Molecular FormulaC20H18ClN3O3S2
Molecular Weight447.97 g/mol
Exact Mass447.05
IUPAC Name4-N-(3-chloro-5-methoxyphenyl)-2-N-[3-(methylsulfanylamino)phenyl]thiophene-2,4-dicarboxamide
SMILESCOc1cc(Cl)cc(NC(=O)c2csc(C(=O)Nc3cccc(NSC)c3)c2)c1
InChIInChI=1S/C20H18ClN3O3S2/c1-27-17-8-13(21)7-16(10-17)23-19(25)12-6-18(29-11-12)20(26)22-14-4-3-5-15(9-14)24-28-2/h3-11,24H,1-2H3,(H,22,26)(H,23,25)
InChIKeyGEGQOQVAMBPQLP-UHFFFAOYSA-N
XLogP5.60
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.97
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(methylsulfanylamino)phenyl]-4-pyrimidin-2-ylthiophene-2-carboxamide
CID 169152136
N-(3-acetylphenyl)-4-methoxythiophene-2-carboxamide
CID 79459873
N-[3-chloro-5-[(4-methoxybenzoyl)amino]phenyl]-4-methoxybenzamide
CID 68786791
N-[3-(methylsulfanylamino)phenyl]-4-pyrimidin-5-ylthiophene-2-carboxamide
CID 169152096
N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-(2-phenylmethoxyphenyl)thiophene-2-carboxamide
CID 169144935
4-[(4-chlorophenoxy)methyl]-N-(3-methoxyphenyl)thiophene-2-carboxamide
CID 19503307
2-[5-[[3-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]pyridine-4-carboxylic acid
CID 169152346
3,5-diacetamido-N-(3-methoxyphenyl)benzamide
CID 18104274
4-N-(3-chlorophenyl)-2-N-(3-methoxyphenyl)pyridine-2,4-dicarboxamide
CID 109092816
2,6-dichloro-N-(3,5-dimethoxyphenyl)benzamide
CID 891393
1-(3-chloro-5-methoxyphenyl)-3-(3,5-dichlorophenyl)urea
CID 175721828
N-[2-chloro-5-[(3,5-dimethoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 42994538

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-5-methoxyphenyl)-2-N-[3-(methylsulfanylamino)phenyl]thiophene-2,4-dicarboxamide?
The IUPAC name of 4-N-(3-chloro-5-methoxyphenyl)-2-N-[3-(methylsulfanylamino)phenyl]thiophene-2,4-dicarboxamide (CID 169152165) is 4-N-(3-chloro-5-methoxyphenyl)-2-N-[3-(methylsulfanylamino)phenyl]thiophene-2,4-dicarboxamide.
What is the SMILES notation for 4-N-(3-chloro-5-methoxyphenyl)-2-N-[3-(methylsulfanylamino)phenyl]thiophene-2,4-dicarboxamide?
The canonical SMILES for 4-N-(3-chloro-5-methoxyphenyl)-2-N-[3-(methylsulfanylamino)phenyl]thiophene-2,4-dicarboxamide is COc1cc(Cl)cc(NC(=O)c2csc(C(=O)Nc3cccc(NSC)c3)c2)c1.
What is the InChIKey of 4-N-(3-chloro-5-methoxyphenyl)-2-N-[3-(methylsulfanylamino)phenyl]thiophene-2,4-dicarboxamide?
The InChIKey is GEGQOQVAMBPQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3S2/c1-27-17-8-13(21)7-16(10-17)23-19(25)12-6-18(29-11-12)20(26)22-14-4-3-5-15(9-14)24-28-2/h3-11,24H,1-2H3,(H,22,26)(H,23,25).
What are the key properties of 4-N-(3-chloro-5-methoxyphenyl)-2-N-[3-(methylsulfanylamino)phenyl]thiophene-2,4-dicarboxamide?
4-N-(3-chloro-5-methoxyphenyl)-2-N-[3-(methylsulfanylamino)phenyl]thiophene-2,4-dicarboxamide has a molecular weight of 447.97 g/mol, XLogP of 5.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-5-methoxyphenyl)-2-N-[3-(methylsulfanylamino)phenyl]thiophene-2,4-dicarboxamide is sourced from PubChem (CID 169152165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).