3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-(dimethylamino)phenyl]-4-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide

C25H29Cl3N6O2S — CID 54400198

About 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-(dimethylamino)phenyl]-4-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide

3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-(dimethylamino)phenyl]-4-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide (PubChem CID 54400198) has the molecular formula C25H29Cl3N6O2S and a molecular weight of 583.97 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-(dimethylamino)phenyl]-4-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-(dimethylamino)phenyl]-4-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide
• PubChem CID: 54400198
• Molecular Formula: C25H29Cl3N6O2S
• Molecular Weight: 583.97 g/mol
• Exact Mass: 582.11
• IUPAC Name: 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-(dimethylamino)phenyl]-4-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide
• SMILES: CN(C)CCN(C)Cc1csc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)cc(Cl)cc2N(C)C)c1Cl
• InChI: InChI=1S/C25H29Cl3N6O2S/c1-32(2)8-9-34(5)13-15-14-37-23(21(15)28)25(36)31-22-18(10-17(27)11-19(22)33(3)4)24(35)30-20-7-6-16(26)12-29-20/h6-7,10-12,14H,8-9,13H2,1-5H3,(H,31,36)(H,29,30,35)
• InChIKey: VMWHYRWNPJKCBF-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 80.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.97
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-(dimethylamino)phenyl]-4-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-(dimethylamino)phenyl]-4-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide (CID 54400198) is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-(dimethylamino)phenyl]-4-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-(dimethylamino)phenyl]-4-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-(dimethylamino)phenyl]-4-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide is CN(C)CCN(C)Cc1csc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)cc(Cl)cc2N(C)C)c1Cl.

What is the InChIKey of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-(dimethylamino)phenyl]-4-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide?

The InChIKey is VMWHYRWNPJKCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl3N6O2S/c1-32(2)8-9-34(5)13-15-14-37-23(21(15)28)25(36)31-22-18(10-17(27)11-19(22)33(3)4)24(35)30-20-7-6-16(26)12-29-20/h6-7,10-12,14H,8-9,13H2,1-5H3,(H,31,36)(H,29,30,35).

What are the key properties of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-(dimethylamino)phenyl]-4-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide?

3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-(dimethylamino)phenyl]-4-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide has a molecular weight of 583.97 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-(dimethylamino)phenyl]-4-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 54400198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).