5-chloro-2-N-[3-chloro-4-(methylaminomethyl)thiophen-2-yl]-1-N-(5-chloro-2-pyridinyl)-3-morpholin-4-ylbenzene-1,2-dicarboxamide

C23H22Cl3N5O3S — CID 151092338

About 5-chloro-2-N-[3-chloro-4-(methylaminomethyl)thiophen-2-yl]-1-N-(5-chloro-2-pyridinyl)-3-morpholin-4-ylbenzene-1,2-dicarboxamide

5-chloro-2-N-[3-chloro-4-(methylaminomethyl)thiophen-2-yl]-1-N-(5-chloro-2-pyridinyl)-3-morpholin-4-ylbenzene-1,2-dicarboxamide (PubChem CID 151092338) has the molecular formula C23H22Cl3N5O3S and a molecular weight of 554.89 g/mol. Its IUPAC name is 5-chloro-2-N-[3-chloro-4-(methylaminomethyl)thiophen-2-yl]-1-N-(5-chloro-2-pyridinyl)-3-morpholin-4-ylbenzene-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 5-chloro-2-N-[3-chloro-4-(methylaminomethyl)thiophen-2-yl]-1-N-(5-chloro-2-pyridinyl)-3-morpholin-4-ylbenzene-1,2-dicarboxamide
• PubChem CID: 151092338
• Molecular Formula: C23H22Cl3N5O3S
• Molecular Weight: 554.89 g/mol
• Exact Mass: 553.05
• IUPAC Name: 5-chloro-2-N-[3-chloro-4-(methylaminomethyl)thiophen-2-yl]-1-N-(5-chloro-2-pyridinyl)-3-morpholin-4-ylbenzene-1,2-dicarboxamide
• SMILES: CNCc1csc(NC(=O)c2c(C(=O)Nc3ccc(Cl)cn3)cc(Cl)cc2N2CCOCC2)c1Cl
• InChI: InChI=1S/C23H22Cl3N5O3S/c1-27-10-13-12-35-23(20(13)26)30-22(33)19-16(21(32)29-18-3-2-14(24)11-28-18)8-15(25)9-17(19)31-4-6-34-7-5-31/h2-3,8-9,11-12,27H,4-7,10H2,1H3,(H,30,33)(H,28,29,32)
• InChIKey: MMJWEJTXOMZMNZ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.89
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[3-chloro-4-(methylaminomethyl)thiophen-2-yl]-1-N-(5-chloro-2-pyridinyl)-3-morpholin-4-ylbenzene-1,2-dicarboxamide?

The IUPAC name of 5-chloro-2-N-[3-chloro-4-(methylaminomethyl)thiophen-2-yl]-1-N-(5-chloro-2-pyridinyl)-3-morpholin-4-ylbenzene-1,2-dicarboxamide (CID 151092338) is 5-chloro-2-N-[3-chloro-4-(methylaminomethyl)thiophen-2-yl]-1-N-(5-chloro-2-pyridinyl)-3-morpholin-4-ylbenzene-1,2-dicarboxamide.

What is the SMILES notation for 5-chloro-2-N-[3-chloro-4-(methylaminomethyl)thiophen-2-yl]-1-N-(5-chloro-2-pyridinyl)-3-morpholin-4-ylbenzene-1,2-dicarboxamide?

The canonical SMILES for 5-chloro-2-N-[3-chloro-4-(methylaminomethyl)thiophen-2-yl]-1-N-(5-chloro-2-pyridinyl)-3-morpholin-4-ylbenzene-1,2-dicarboxamide is CNCc1csc(NC(=O)c2c(C(=O)Nc3ccc(Cl)cn3)cc(Cl)cc2N2CCOCC2)c1Cl.

What is the InChIKey of 5-chloro-2-N-[3-chloro-4-(methylaminomethyl)thiophen-2-yl]-1-N-(5-chloro-2-pyridinyl)-3-morpholin-4-ylbenzene-1,2-dicarboxamide?

The InChIKey is MMJWEJTXOMZMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl3N5O3S/c1-27-10-13-12-35-23(20(13)26)30-22(33)19-16(21(32)29-18-3-2-14(24)11-28-18)8-15(25)9-17(19)31-4-6-34-7-5-31/h2-3,8-9,11-12,27H,4-7,10H2,1H3,(H,30,33)(H,28,29,32).

What are the key properties of 5-chloro-2-N-[3-chloro-4-(methylaminomethyl)thiophen-2-yl]-1-N-(5-chloro-2-pyridinyl)-3-morpholin-4-ylbenzene-1,2-dicarboxamide?

5-chloro-2-N-[3-chloro-4-(methylaminomethyl)thiophen-2-yl]-1-N-(5-chloro-2-pyridinyl)-3-morpholin-4-ylbenzene-1,2-dicarboxamide has a molecular weight of 554.89 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[3-chloro-4-(methylaminomethyl)thiophen-2-yl]-1-N-(5-chloro-2-pyridinyl)-3-morpholin-4-ylbenzene-1,2-dicarboxamide is sourced from PubChem (CID 151092338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).