3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[2-(dimethylamino)ethylsulfanylmethyl]thiophene-2-carboxamide

C23H22Cl3N3O2S2 — CID 18376930

IUPAC3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[2-(dimethylamino)ethylsulfanylmethyl]thiophene-2-carboxamide
SMILESCN(C)CCSCc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C23H22Cl3N3O2S2/c1-29(2)9-10-32-12-14-13-33-21(20(14)26)23(31)28-19-8-5-16(25)11-18(19)22(30)27-17-6-3-15(24)4-7-17/h3-8,11,13H,9-10,12H2,1-2H3,(H,27,30)(H,28,31)
InChIKeySTGQYQZIWLRALS-UHFFFAOYSA-N
MW542.94 g/mol
LogP7.01
Rot. Bonds9

About 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[2-(dimethylamino)ethylsulfanylmethyl]thiophene-2-carboxamide

3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[2-(dimethylamino)ethylsulfanylmethyl]thiophene-2-carboxamide (PubChem CID 18376930) has the molecular formula C23H22Cl3N3O2S2 and a molecular weight of 542.94 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[2-(dimethylamino)ethylsulfanylmethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[2-(dimethylamino)ethylsulfanylmethyl]thiophene-2-carboxamide
PubChem CID18376930
Molecular FormulaC23H22Cl3N3O2S2
Molecular Weight542.94 g/mol
Exact Mass541.02
IUPAC Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[2-(dimethylamino)ethylsulfanylmethyl]thiophene-2-carboxamide
SMILESCN(C)CCSCc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C23H22Cl3N3O2S2/c1-29(2)9-10-32-12-14-13-33-21(20(14)26)23(31)28-19-8-5-16(25)11-18(19)22(30)27-17-6-3-15(24)4-7-17/h3-8,11,13H,9-10,12H2,1-2H3,(H,27,30)(H,28,31)
InChIKeySTGQYQZIWLRALS-UHFFFAOYSA-N
XLogP7.01
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.94
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Chloro-N-[4-chloro-2-[[(4-chlorophenyl)amino]carbonyl]phenyl]-4-[(4-methyl-1-piperazinyl)methyl]-2-thiophenecarboxamide
CID 447193
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-(methanesulfinylmethyl)thiophene-2-carboxamide
CID 10028986
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-1-benzothiophene-2-carboxamide
CID 10073666
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-({[3-(dimethylamino)propyl](methyl)amino}methyl)thiophene-2-carboxamide
CID 18376642
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-{[(2-hydroxyethyl)(methyl)amino]methyl}thiophene-2-carboxamide
CID 18376669
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-({[2-(diethylamino)ethyl](methyl)amino}methyl)thiophene-2-carboxamide
CID 18376719
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)thiophene-2-carboxamide
CID 18376832
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-[(methylsulfanyl)methyl]thiophene-2-carboxamide
CID 18376839
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-6-methyl-1-benzothiophene-2-carboxamide
CID 18376901
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-{[methyl(1-methylpiperidin-4-yl)amino]methyl}thiophene-2-carboxamide
CID 18376905
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-({methyl[2-(pyrrolidin-1-yl)ethyl]amino}methyl)thiophene-2-carboxamide
CID 18376973
N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-3-methyl-1-benzothiophene-2-carboxamide
CID 18377048

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[2-(dimethylamino)ethylsulfanylmethyl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[2-(dimethylamino)ethylsulfanylmethyl]thiophene-2-carboxamide (CID 18376930) is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[2-(dimethylamino)ethylsulfanylmethyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[2-(dimethylamino)ethylsulfanylmethyl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[2-(dimethylamino)ethylsulfanylmethyl]thiophene-2-carboxamide is CN(C)CCSCc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl.
What is the InChIKey of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[2-(dimethylamino)ethylsulfanylmethyl]thiophene-2-carboxamide?
The InChIKey is STGQYQZIWLRALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl3N3O2S2/c1-29(2)9-10-32-12-14-13-33-21(20(14)26)23(31)28-19-8-5-16(25)11-18(19)22(30)27-17-6-3-15(24)4-7-17/h3-8,11,13H,9-10,12H2,1-2H3,(H,27,30)(H,28,31).
What are the key properties of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[2-(dimethylamino)ethylsulfanylmethyl]thiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[2-(dimethylamino)ethylsulfanylmethyl]thiophene-2-carboxamide has a molecular weight of 542.94 g/mol, XLogP of 7.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[2-(dimethylamino)ethylsulfanylmethyl]thiophene-2-carboxamide is sourced from PubChem (CID 18376930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).