methyl (6R)-2-[(8-chloro-2-pyridin-2-ylquinoline-4-carbonyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C27H24ClN3O3S — CID 29050546

About methyl (6R)-2-[(8-chloro-2-pyridin-2-ylquinoline-4-carbonyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl (6R)-2-[(8-chloro-2-pyridin-2-ylquinoline-4-carbonyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 29050546) has the molecular formula C27H24ClN3O3S and a molecular weight of 506.03 g/mol. Its IUPAC name is methyl (6R)-2-[(8-chloro-2-pyridin-2-ylquinoline-4-carbonyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (6R)-2-[(8-chloro-2-pyridin-2-ylquinoline-4-carbonyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 29050546
• Molecular Formula: C27H24ClN3O3S
• Molecular Weight: 506.03 g/mol
• Exact Mass: 505.12
• IUPAC Name: methyl (6R)-2-[(8-chloro-2-pyridin-2-ylquinoline-4-carbonyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CC[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccccn4)nc4c(Cl)cccc34)c2C(=O)OC)C1
• InChI: InChI=1S/C27H24ClN3O3S/c1-3-15-10-11-17-22(13-15)35-26(23(17)27(33)34-2)31-25(32)18-14-21(20-9-4-5-12-29-20)30-24-16(18)7-6-8-19(24)28/h4-9,12,14-15H,3,10-11,13H2,1-2H3,(H,31,32)/t15-/m1/s1
• InChIKey: IYRKQOHMIIVEJA-OAHLLOKOSA-N
• XLogP: 6.57
• TPSA: 81.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.03
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-2-[(8-chloro-2-pyridin-2-ylquinoline-4-carbonyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl (6R)-2-[(8-chloro-2-pyridin-2-ylquinoline-4-carbonyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 29050546) is methyl (6R)-2-[(8-chloro-2-pyridin-2-ylquinoline-4-carbonyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl (6R)-2-[(8-chloro-2-pyridin-2-ylquinoline-4-carbonyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl (6R)-2-[(8-chloro-2-pyridin-2-ylquinoline-4-carbonyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccccn4)nc4c(Cl)cccc34)c2C(=O)OC)C1.

What is the InChIKey of methyl (6R)-2-[(8-chloro-2-pyridin-2-ylquinoline-4-carbonyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is IYRKQOHMIIVEJA-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H24ClN3O3S/c1-3-15-10-11-17-22(13-15)35-26(23(17)27(33)34-2)31-25(32)18-14-21(20-9-4-5-12-29-20)30-24-16(18)7-6-8-19(24)28/h4-9,12,14-15H,3,10-11,13H2,1-2H3,(H,31,32)/t15-/m1/s1.

What are the key properties of methyl (6R)-2-[(8-chloro-2-pyridin-2-ylquinoline-4-carbonyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl (6R)-2-[(8-chloro-2-pyridin-2-ylquinoline-4-carbonyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 506.03 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6R)-2-[(8-chloro-2-pyridin-2-ylquinoline-4-carbonyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 29050546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).