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

C20H15Cl3N2O3S2 — CID 10028986

IUPAC3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfinylmethyl)thiophene-2-carboxamide
SMILESCS(=O)Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C20H15Cl3N2O3S2/c1-30(28)10-11-9-29-18(17(11)23)20(27)25-16-7-4-13(22)8-15(16)19(26)24-14-5-2-12(21)3-6-14/h2-9H,10H2,1H3,(H,24,26)(H,25,27)
InChIKeyZVZCIGHYDQHRNA-UHFFFAOYSA-N
MW501.84 g/mol
LogP6.09
Rot. Bonds6

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

3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfinylmethyl)thiophene-2-carboxamide (PubChem CID 10028986) has the molecular formula C20H15Cl3N2O3S2 and a molecular weight of 501.84 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfinylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfinylmethyl)thiophene-2-carboxamide
PubChem CID10028986
Molecular FormulaC20H15Cl3N2O3S2
Molecular Weight501.84 g/mol
Exact Mass499.96
IUPAC Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfinylmethyl)thiophene-2-carboxamide
SMILESCS(=O)Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C20H15Cl3N2O3S2/c1-30(28)10-11-9-29-18(17(11)23)20(27)25-16-7-4-13(22)8-15(16)19(26)24-14-5-2-12(21)3-6-14/h2-9H,10H2,1H3,(H,24,26)(H,25,27)
InChIKeyZVZCIGHYDQHRNA-UHFFFAOYSA-N
XLogP6.09
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.84
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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}-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
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-(morpholin-4-ylmethyl)thiophene-2-carboxamide
CID 18376562

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfinylmethyl)thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfinylmethyl)thiophene-2-carboxamide (CID 10028986) is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfinylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfinylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfinylmethyl)thiophene-2-carboxamide is CS(=O)Cc1csc(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-(methylsulfinylmethyl)thiophene-2-carboxamide?
The InChIKey is ZVZCIGHYDQHRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl3N2O3S2/c1-30(28)10-11-9-29-18(17(11)23)20(27)25-16-7-4-13(22)8-15(16)19(26)24-14-5-2-12(21)3-6-14/h2-9H,10H2,1H3,(H,24,26)(H,25,27).
What are the key properties of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfinylmethyl)thiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfinylmethyl)thiophene-2-carboxamide has a molecular weight of 501.84 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfinylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 10028986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).