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

C23H20Cl3N3O2S2 — CID 18376780

IUPAC3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(thiomorpholin-4-ylmethyl)thiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(CN2CCSCC2)c1Cl
InChIInChI=1S/C23H20Cl3N3O2S2/c24-15-1-4-17(5-2-15)27-22(30)18-11-16(25)3-6-19(18)28-23(31)21-20(26)14(13-33-21)12-29-7-9-32-10-8-29/h1-6,11,13H,7-10,12H2,(H,27,30)(H,28,31)
InChIKeyKHLOTGYYBBYMIA-UHFFFAOYSA-N
MW540.93 g/mol
LogP6.76
Rot. Bonds6

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

3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(thiomorpholin-4-ylmethyl)thiophene-2-carboxamide (PubChem CID 18376780) has the molecular formula C23H20Cl3N3O2S2 and a molecular weight of 540.93 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(thiomorpholin-4-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(thiomorpholin-4-ylmethyl)thiophene-2-carboxamide
PubChem CID18376780
Molecular FormulaC23H20Cl3N3O2S2
Molecular Weight540.93 g/mol
Exact Mass539.01
IUPAC Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(thiomorpholin-4-ylmethyl)thiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(CN2CCSCC2)c1Cl
InChIInChI=1S/C23H20Cl3N3O2S2/c24-15-1-4-17(5-2-15)27-22(30)18-11-16(25)3-6-19(18)28-23(31)21-20(26)14(13-33-21)12-29-7-9-32-10-8-29/h1-6,11,13H,7-10,12H2,(H,27,30)(H,28,31)
InChIKeyKHLOTGYYBBYMIA-UHFFFAOYSA-N
XLogP6.76
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.93
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ataciguat
CID 213037
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}-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-(thiomorpholin-4-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(thiomorpholin-4-ylmethyl)thiophene-2-carboxamide (CID 18376780) is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(thiomorpholin-4-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(thiomorpholin-4-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(thiomorpholin-4-ylmethyl)thiophene-2-carboxamide is O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(CN2CCSCC2)c1Cl.
What is the InChIKey of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(thiomorpholin-4-ylmethyl)thiophene-2-carboxamide?
The InChIKey is KHLOTGYYBBYMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl3N3O2S2/c24-15-1-4-17(5-2-15)27-22(30)18-11-16(25)3-6-19(18)28-23(31)21-20(26)14(13-33-21)12-29-7-9-32-10-8-29/h1-6,11,13H,7-10,12H2,(H,27,30)(H,28,31).
What are the key properties of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(thiomorpholin-4-ylmethyl)thiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(thiomorpholin-4-ylmethyl)thiophene-2-carboxamide has a molecular weight of 540.93 g/mol, XLogP of 6.76, 6 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-(thiomorpholin-4-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 18376780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).