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

C23H20Cl3N3O2S2 — CID 150834614

IUPAC3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(thiomorpholin-2-ylmethyl)thiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(CC2CNCCS2)c1Cl
InChIInChI=1S/C23H20Cl3N3O2S2/c24-14-1-4-16(5-2-14)28-22(30)18-10-15(25)3-6-19(18)29-23(31)21-20(26)13(12-33-21)9-17-11-27-7-8-32-17/h1-6,10,12,17,27H,7-9,11H2,(H,28,30)(H,29,31)
InChIKeyKMSGHZVOPBHVMI-UHFFFAOYSA-N
MW540.93 g/mol
LogP6.46
Rot. Bonds6

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

3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(thiomorpholin-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 150834614) 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-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(thiomorpholin-2-ylmethyl)thiophene-2-carboxamide
PubChem CID150834614
Molecular FormulaC23H20Cl3N3O2S2
Molecular Weight540.93 g/mol
Exact Mass539.01
IUPAC Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(thiomorpholin-2-ylmethyl)thiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(CC2CNCCS2)c1Cl
InChIInChI=1S/C23H20Cl3N3O2S2/c24-14-1-4-16(5-2-14)28-22(30)18-10-15(25)3-6-19(18)29-23(31)21-20(26)13(12-33-21)9-17-11-27-7-8-32-17/h1-6,10,12,17,27H,7-9,11H2,(H,28,30)(H,29,31)
InChIKeyKMSGHZVOPBHVMI-UHFFFAOYSA-N
XLogP6.46
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.93
LogP ≤ 56.46
H-Bond Donors ≤ 53
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]-4-(thiomorpholin-2-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(thiomorpholin-2-ylmethyl)thiophene-2-carboxamide (CID 150834614) is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(thiomorpholin-2-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(thiomorpholin-2-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(thiomorpholin-2-ylmethyl)thiophene-2-carboxamide is O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(CC2CNCCS2)c1Cl.
What is the InChIKey of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(thiomorpholin-2-ylmethyl)thiophene-2-carboxamide?
The InChIKey is KMSGHZVOPBHVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl3N3O2S2/c24-14-1-4-16(5-2-14)28-22(30)18-10-15(25)3-6-19(18)29-23(31)21-20(26)13(12-33-21)9-17-11-27-7-8-32-17/h1-6,10,12,17,27H,7-9,11H2,(H,28,30)(H,29,31).
What are the key properties of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(thiomorpholin-2-ylmethyl)thiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(thiomorpholin-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 540.93 g/mol, XLogP of 6.46, 6 rotatable bonds, 3 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-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 150834614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).