ethyl 1-cyclopropyl-9-methyl-8-[4-[methyl(trityl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-2-yl]-4-oxoquinolizine-3-carboxylate

C43H40N2O3S2 — CID 139917222

About ethyl 1-cyclopropyl-9-methyl-8-[4-[methyl(trityl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-2-yl]-4-oxoquinolizine-3-carboxylate

ethyl 1-cyclopropyl-9-methyl-8-[4-[methyl(trityl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-2-yl]-4-oxoquinolizine-3-carboxylate (PubChem CID 139917222) has the molecular formula C43H40N2O3S2 and a molecular weight of 696.94 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-9-methyl-8-[4-[methyl(trityl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-2-yl]-4-oxoquinolizine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-cyclopropyl-9-methyl-8-[4-[methyl(trityl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-2-yl]-4-oxoquinolizine-3-carboxylate
• PubChem CID: 139917222
• Molecular Formula: C43H40N2O3S2
• Molecular Weight: 696.94 g/mol
• Exact Mass: 696.25
• IUPAC Name: ethyl 1-cyclopropyl-9-methyl-8-[4-[methyl(trityl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-2-yl]-4-oxoquinolizine-3-carboxylate
• SMILES: CCOC(=O)c1cc(C2CC2)c2c(C)c(-c3cc4c(s3)CSCC4N(C)C(c3ccccc3)(c3ccccc3)c3ccccc3)ccn2c1=O
• InChI: InChI=1S/C43H40N2O3S2/c1-4-48-42(47)36-24-34(29-20-21-29)40-28(2)33(22-23-45(40)41(36)46)38-25-35-37(26-49-27-39(35)50-38)44(3)43(30-14-8-5-9-15-30,31-16-10-6-11-17-31)32-18-12-7-13-19-32/h5-19,22-25,29,37H,4,20-21,26-27H2,1-3H3
• InChIKey: DKGCKYBVZZWKHO-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 51.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.94
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-9-methyl-8-[4-[methyl(trityl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-2-yl]-4-oxoquinolizine-3-carboxylate?

The IUPAC name of ethyl 1-cyclopropyl-9-methyl-8-[4-[methyl(trityl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-2-yl]-4-oxoquinolizine-3-carboxylate (CID 139917222) is ethyl 1-cyclopropyl-9-methyl-8-[4-[methyl(trityl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-2-yl]-4-oxoquinolizine-3-carboxylate.

What is the SMILES notation for ethyl 1-cyclopropyl-9-methyl-8-[4-[methyl(trityl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-2-yl]-4-oxoquinolizine-3-carboxylate?

The canonical SMILES for ethyl 1-cyclopropyl-9-methyl-8-[4-[methyl(trityl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-2-yl]-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1cc(C2CC2)c2c(C)c(-c3cc4c(s3)CSCC4N(C)C(c3ccccc3)(c3ccccc3)c3ccccc3)ccn2c1=O.

What is the InChIKey of ethyl 1-cyclopropyl-9-methyl-8-[4-[methyl(trityl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-2-yl]-4-oxoquinolizine-3-carboxylate?

The InChIKey is DKGCKYBVZZWKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N2O3S2/c1-4-48-42(47)36-24-34(29-20-21-29)40-28(2)33(22-23-45(40)41(36)46)38-25-35-37(26-49-27-39(35)50-38)44(3)43(30-14-8-5-9-15-30,31-16-10-6-11-17-31)32-18-12-7-13-19-32/h5-19,22-25,29,37H,4,20-21,26-27H2,1-3H3.

What are the key properties of ethyl 1-cyclopropyl-9-methyl-8-[4-[methyl(trityl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-2-yl]-4-oxoquinolizine-3-carboxylate?

ethyl 1-cyclopropyl-9-methyl-8-[4-[methyl(trityl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-2-yl]-4-oxoquinolizine-3-carboxylate has a molecular weight of 696.94 g/mol, XLogP of 9.60, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-cyclopropyl-9-methyl-8-[4-[methyl(trityl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-2-yl]-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 139917222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).