3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-5-[2-(dimethylamino)ethylsulfinylmethyl]thiophene-2-carboxamide

C23H22Cl3N3O3S2 — CID 18376860

IUPAC3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-5-[2-(dimethylamino)ethylsulfinylmethyl]thiophene-2-carboxamide
SMILESCN(C)CCS(=O)Cc1cc(Cl)c(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C23H22Cl3N3O3S2/c1-29(2)9-10-34(32)13-17-12-19(26)21(33-17)23(31)28-20-8-5-15(25)11-18(20)22(30)27-16-6-3-14(24)4-7-16/h3-8,11-12H,9-10,13H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyPTHJXJVRDNJYAK-UHFFFAOYSA-N
MW558.94 g/mol
LogP6.02
Rot. Bonds9

About 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-5-[2-(dimethylamino)ethylsulfinylmethyl]thiophene-2-carboxamide

3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-5-[2-(dimethylamino)ethylsulfinylmethyl]thiophene-2-carboxamide (PubChem CID 18376860) has the molecular formula C23H22Cl3N3O3S2 and a molecular weight of 558.94 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-5-[2-(dimethylamino)ethylsulfinylmethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-5-[2-(dimethylamino)ethylsulfinylmethyl]thiophene-2-carboxamide
PubChem CID18376860
Molecular FormulaC23H22Cl3N3O3S2
Molecular Weight558.94 g/mol
Exact Mass557.02
IUPAC Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-5-[2-(dimethylamino)ethylsulfinylmethyl]thiophene-2-carboxamide
SMILESCN(C)CCS(=O)Cc1cc(Cl)c(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C23H22Cl3N3O3S2/c1-29(2)9-10-34(32)13-17-12-19(26)21(33-17)23(31)28-20-8-5-15(25)11-18(20)22(30)27-16-6-3-14(24)4-7-16/h3-8,11-12H,9-10,13H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyPTHJXJVRDNJYAK-UHFFFAOYSA-N
XLogP6.02
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.94
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-5-[2-(dimethylamino)ethylsulfinylmethyl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-5-[2-(dimethylamino)ethylsulfinylmethyl]thiophene-2-carboxamide (CID 18376860) is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-5-[2-(dimethylamino)ethylsulfinylmethyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-5-[2-(dimethylamino)ethylsulfinylmethyl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-5-[2-(dimethylamino)ethylsulfinylmethyl]thiophene-2-carboxamide is CN(C)CCS(=O)Cc1cc(Cl)c(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)s1.
What is the InChIKey of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-5-[2-(dimethylamino)ethylsulfinylmethyl]thiophene-2-carboxamide?
The InChIKey is PTHJXJVRDNJYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl3N3O3S2/c1-29(2)9-10-34(32)13-17-12-19(26)21(33-17)23(31)28-20-8-5-15(25)11-18(20)22(30)27-16-6-3-14(24)4-7-16/h3-8,11-12H,9-10,13H2,1-2H3,(H,27,30)(H,28,31).
What are the key properties of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-5-[2-(dimethylamino)ethylsulfinylmethyl]thiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-5-[2-(dimethylamino)ethylsulfinylmethyl]thiophene-2-carboxamide has a molecular weight of 558.94 g/mol, XLogP of 6.02, 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]-5-[2-(dimethylamino)ethylsulfinylmethyl]thiophene-2-carboxamide is sourced from PubChem (CID 18376860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).