3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-(diethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide

C26H29Cl3N4O2S — CID 18376719

IUPAC3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-(diethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide
SMILESCCN(CC)CCN(C)Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C26H29Cl3N4O2S/c1-4-33(5-2)13-12-32(3)15-17-16-36-24(23(17)29)26(35)31-22-11-8-19(28)14-21(22)25(34)30-20-9-6-18(27)7-10-20/h6-11,14,16H,4-5,12-13,15H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyYPBQWYRTPLXSAK-UHFFFAOYSA-N
MW567.97 g/mol
LogP6.99
Rot. Bonds11

About 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-(diethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide

3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-(diethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide (PubChem CID 18376719) has the molecular formula C26H29Cl3N4O2S and a molecular weight of 567.97 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-(diethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-(diethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide
PubChem CID18376719
Molecular FormulaC26H29Cl3N4O2S
Molecular Weight567.97 g/mol
Exact Mass566.11
IUPAC Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-(diethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide
SMILESCCN(CC)CCN(C)Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C26H29Cl3N4O2S/c1-4-33(5-2)13-12-32(3)15-17-16-36-24(23(17)29)26(35)31-22-11-8-19(28)14-21(22)25(34)30-20-9-6-18(27)7-10-20/h6-11,14,16H,4-5,12-13,15H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyYPBQWYRTPLXSAK-UHFFFAOYSA-N
XLogP6.99
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.97
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-(diethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-(diethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-(diethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide (CID 18376719) is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-(diethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-(diethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-(diethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide is CCN(CC)CCN(C)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-(diethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide?
The InChIKey is YPBQWYRTPLXSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl3N4O2S/c1-4-33(5-2)13-12-32(3)15-17-16-36-24(23(17)29)26(35)31-22-11-8-19(28)14-21(22)25(34)30-20-9-6-18(27)7-10-20/h6-11,14,16H,4-5,12-13,15H2,1-3H3,(H,30,34)(H,31,35).
What are the key properties of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-(diethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-(diethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide has a molecular weight of 567.97 g/mol, XLogP of 6.99, 11 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-[[2-(diethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 18376719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).