3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[propan-2-yl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide

C31H37Cl3N6O3S — CID 18376543

About 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[propan-2-yl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide

3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[propan-2-yl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide (PubChem CID 18376543) has the molecular formula C31H37Cl3N6O3S and a molecular weight of 680.10 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[propan-2-yl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[propan-2-yl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide
• PubChem CID: 18376543
• Molecular Formula: C31H37Cl3N6O3S
• Molecular Weight: 680.10 g/mol
• Exact Mass: 678.17
• IUPAC Name: 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[propan-2-yl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide
• SMILES: CC(C)N(CCN1CCCC1)Cc1csc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)cc(Cl)cc2N2CCOCC2)c1Cl
• InChI: InChI=1S/C31H37Cl3N6O3S/c1-20(2)40(10-9-38-7-3-4-8-38)18-21-19-44-29(27(21)34)31(42)37-28-24(30(41)36-26-6-5-22(32)17-35-26)15-23(33)16-25(28)39-11-13-43-14-12-39/h5-6,15-17,19-20H,3-4,7-14,18H2,1-2H3,(H,37,42)(H,35,36,41)
• InChIKey: OBGUWPVYUPASQY-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.10
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[propan-2-yl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[propan-2-yl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide (CID 18376543) is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[propan-2-yl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[propan-2-yl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[propan-2-yl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide is CC(C)N(CCN1CCCC1)Cc1csc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)cc(Cl)cc2N2CCOCC2)c1Cl.

What is the InChIKey of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[propan-2-yl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide?

The InChIKey is OBGUWPVYUPASQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl3N6O3S/c1-20(2)40(10-9-38-7-3-4-8-38)18-21-19-44-29(27(21)34)31(42)37-28-24(30(41)36-26-6-5-22(32)17-35-26)15-23(33)16-25(28)39-11-13-43-14-12-39/h5-6,15-17,19-20H,3-4,7-14,18H2,1-2H3,(H,37,42)(H,35,36,41).

What are the key properties of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[propan-2-yl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide?

3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[propan-2-yl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide has a molecular weight of 680.10 g/mol, XLogP of 6.75, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[propan-2-yl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 18376543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).