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

C25H27Cl3N4O2S — CID 18376642

IUPAC3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[3-(dimethylamino)propyl-methylamino]methyl]thiophene-2-carboxamide
SMILESCN(C)CCCN(C)Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C25H27Cl3N4O2S/c1-31(2)11-4-12-32(3)14-16-15-35-23(22(16)28)25(34)30-21-10-7-18(27)13-20(21)24(33)29-19-8-5-17(26)6-9-19/h5-10,13,15H,4,11-12,14H2,1-3H3,(H,29,33)(H,30,34)
InChIKeyFWUDCJIXDFNQNS-UHFFFAOYSA-N
MW553.94 g/mol
LogP6.60
Rot. Bonds10

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

3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[3-(dimethylamino)propyl-methylamino]methyl]thiophene-2-carboxamide (PubChem CID 18376642) has the molecular formula C25H27Cl3N4O2S and a molecular weight of 553.94 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[3-(dimethylamino)propyl-methylamino]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[3-(dimethylamino)propyl-methylamino]methyl]thiophene-2-carboxamide
PubChem CID18376642
Molecular FormulaC25H27Cl3N4O2S
Molecular Weight553.94 g/mol
Exact Mass552.09
IUPAC Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[3-(dimethylamino)propyl-methylamino]methyl]thiophene-2-carboxamide
SMILESCN(C)CCCN(C)Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C25H27Cl3N4O2S/c1-31(2)11-4-12-32(3)14-16-15-35-23(22(16)28)25(34)30-21-10-7-18(27)13-20(21)24(33)29-19-8-5-17(26)6-9-19/h5-10,13,15H,4,11-12,14H2,1-3H3,(H,29,33)(H,30,34)
InChIKeyFWUDCJIXDFNQNS-UHFFFAOYSA-N
XLogP6.60
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.94
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-{[(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
N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-3-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide
CID 10481025
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-(morpholin-4-ylmethyl)thiophene-2-carboxamide
CID 18376562

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[3-(dimethylamino)propyl-methylamino]methyl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[3-(dimethylamino)propyl-methylamino]methyl]thiophene-2-carboxamide (CID 18376642) is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[3-(dimethylamino)propyl-methylamino]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[3-(dimethylamino)propyl-methylamino]methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[3-(dimethylamino)propyl-methylamino]methyl]thiophene-2-carboxamide is CN(C)CCCN(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-[[3-(dimethylamino)propyl-methylamino]methyl]thiophene-2-carboxamide?
The InChIKey is FWUDCJIXDFNQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl3N4O2S/c1-31(2)11-4-12-32(3)14-16-15-35-23(22(16)28)25(34)30-21-10-7-18(27)13-20(21)24(33)29-19-8-5-17(26)6-9-19/h5-10,13,15H,4,11-12,14H2,1-3H3,(H,29,33)(H,30,34).
What are the key properties of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[3-(dimethylamino)propyl-methylamino]methyl]thiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[3-(dimethylamino)propyl-methylamino]methyl]thiophene-2-carboxamide has a molecular weight of 553.94 g/mol, XLogP of 6.60, 10 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-[[3-(dimethylamino)propyl-methylamino]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 18376642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).