3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide

C26H27Cl3N4O2S — CID 18376973

IUPAC3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide
SMILESCN(CCN1CCCC1)Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C26H27Cl3N4O2S/c1-32(12-13-33-10-2-3-11-33)15-17-16-36-24(23(17)29)26(35)31-22-9-6-19(28)14-21(22)25(34)30-20-7-4-18(27)5-8-20/h4-9,14,16H,2-3,10-13,15H2,1H3,(H,30,34)(H,31,35)
InChIKeyFNZSBRAEFDXJOS-UHFFFAOYSA-N
MW565.95 g/mol
LogP6.74
Rot. Bonds9

About 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide

3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide (PubChem CID 18376973) has the molecular formula C26H27Cl3N4O2S and a molecular weight of 565.95 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide
PubChem CID18376973
Molecular FormulaC26H27Cl3N4O2S
Molecular Weight565.95 g/mol
Exact Mass564.09
IUPAC Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide
SMILESCN(CCN1CCCC1)Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C26H27Cl3N4O2S/c1-32(12-13-33-10-2-3-11-33)15-17-16-36-24(23(17)29)26(35)31-22-9-6-19(28)14-21(22)25(34)30-20-7-4-18(27)5-8-20/h4-9,14,16H,2-3,10-13,15H2,1H3,(H,30,34)(H,31,35)
InChIKeyFNZSBRAEFDXJOS-UHFFFAOYSA-N
XLogP6.74
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.95
LogP ≤ 56.74
H-Bond Donors ≤ 52
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-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide (CID 18376973) is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide is CN(CCN1CCCC1)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-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide?
The InChIKey is FNZSBRAEFDXJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl3N4O2S/c1-32(12-13-33-10-2-3-11-33)15-17-16-36-24(23(17)29)26(35)31-22-9-6-19(28)14-21(22)25(34)30-20-7-4-18(27)5-8-20/h4-9,14,16H,2-3,10-13,15H2,1H3,(H,30,34)(H,31,35).
What are the key properties of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide has a molecular weight of 565.95 g/mol, XLogP of 6.74, 9 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-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 18376973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).