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

C24H25Cl3N4O2S — CID 18376832

IUPAC3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide
SMILESCN(C)CCN(C)Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C24H25Cl3N4O2S/c1-30(2)10-11-31(3)13-15-14-34-22(21(15)27)24(33)29-20-9-6-17(26)12-19(20)23(32)28-18-7-4-16(25)5-8-18/h4-9,12,14H,10-11,13H2,1-3H3,(H,28,32)(H,29,33)
InChIKeyQDKKSLVXVLBPRN-UHFFFAOYSA-N
MW539.92 g/mol
LogP6.21
Rot. Bonds9

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

3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide (PubChem CID 18376832) has the molecular formula C24H25Cl3N4O2S and a molecular weight of 539.92 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide
PubChem CID18376832
Molecular FormulaC24H25Cl3N4O2S
Molecular Weight539.92 g/mol
Exact Mass538.08
IUPAC Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide
SMILESCN(C)CCN(C)Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C24H25Cl3N4O2S/c1-30(2)10-11-31(3)13-15-14-34-22(21(15)27)24(33)29-20-9-6-17(26)12-19(20)23(32)28-18-7-4-16(25)5-8-18/h4-9,12,14H,10-11,13H2,1-3H3,(H,28,32)(H,29,33)
InChIKeyQDKKSLVXVLBPRN-UHFFFAOYSA-N
XLogP6.21
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.92
LogP ≤ 56.21
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-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide (CID 18376832) is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide is CN(C)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-(dimethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide?
The InChIKey is QDKKSLVXVLBPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl3N4O2S/c1-30(2)10-11-31(3)13-15-14-34-22(21(15)27)24(33)29-20-9-6-17(26)12-19(20)23(32)28-18-7-4-16(25)5-8-18/h4-9,12,14H,10-11,13H2,1-3H3,(H,28,32)(H,29,33).
What are the key properties of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide has a molecular weight of 539.92 g/mol, XLogP of 6.21, 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-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 18376832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).