3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-hydroxyethyl(methyl)amino]methyl]thiophene-2-carboxamide

C22H20Cl3N3O3S — CID 18376669

IUPAC3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-hydroxyethyl(methyl)amino]methyl]thiophene-2-carboxamide
SMILESCN(CCO)Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C22H20Cl3N3O3S/c1-28(8-9-29)11-13-12-32-20(19(13)25)22(31)27-18-7-4-15(24)10-17(18)21(30)26-16-5-2-14(23)3-6-16/h2-7,10,12,29H,8-9,11H2,1H3,(H,26,30)(H,27,31)
InChIKeyQNIUXBDPJGNTPV-UHFFFAOYSA-N
MW512.85 g/mol
LogP5.64
Rot. Bonds8

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

3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-hydroxyethyl(methyl)amino]methyl]thiophene-2-carboxamide (PubChem CID 18376669) has the molecular formula C22H20Cl3N3O3S and a molecular weight of 512.85 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-hydroxyethyl(methyl)amino]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-hydroxyethyl(methyl)amino]methyl]thiophene-2-carboxamide
PubChem CID18376669
Molecular FormulaC22H20Cl3N3O3S
Molecular Weight512.85 g/mol
Exact Mass511.03
IUPAC Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-hydroxyethyl(methyl)amino]methyl]thiophene-2-carboxamide
SMILESCN(CCO)Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C22H20Cl3N3O3S/c1-28(8-9-29)11-13-12-32-20(19(13)25)22(31)27-18-7-4-15(24)10-17(18)21(30)26-16-5-2-14(23)3-6-16/h2-7,10,12,29H,8-9,11H2,1H3,(H,26,30)(H,27,31)
InChIKeyQNIUXBDPJGNTPV-UHFFFAOYSA-N
XLogP5.64
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.85
LogP ≤ 55.64
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-[[2-hydroxyethyl(methyl)amino]methyl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-hydroxyethyl(methyl)amino]methyl]thiophene-2-carboxamide (CID 18376669) is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-hydroxyethyl(methyl)amino]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-hydroxyethyl(methyl)amino]methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-hydroxyethyl(methyl)amino]methyl]thiophene-2-carboxamide is CN(CCO)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-[[2-hydroxyethyl(methyl)amino]methyl]thiophene-2-carboxamide?
The InChIKey is QNIUXBDPJGNTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl3N3O3S/c1-28(8-9-29)11-13-12-32-20(19(13)25)22(31)27-18-7-4-15(24)10-17(18)21(30)26-16-5-2-14(23)3-6-16/h2-7,10,12,29H,8-9,11H2,1H3,(H,26,30)(H,27,31).
What are the key properties of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-hydroxyethyl(methyl)amino]methyl]thiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-hydroxyethyl(methyl)amino]methyl]thiophene-2-carboxamide has a molecular weight of 512.85 g/mol, XLogP of 5.64, 8 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-[[2-hydroxyethyl(methyl)amino]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 18376669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).