ethyl 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate

C29H29N3O4S2 — CID 4180369

About ethyl 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4180369) has the molecular formula C29H29N3O4S2 and a molecular weight of 547.70 g/mol. Its IUPAC name is ethyl 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 4180369
• Molecular Formula: C29H29N3O4S2
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.16
• IUPAC Name: ethyl 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1sc2nc(SCC(=O)N3CCCc4ccccc43)n(CCc3ccccc3)c(=O)c2c1C
• InChI: InChI=1S/C29H29N3O4S2/c1-3-36-28(35)25-19(2)24-26(38-25)30-29(32(27(24)34)17-15-20-10-5-4-6-11-20)37-18-23(33)31-16-9-13-21-12-7-8-14-22(21)31/h4-8,10-12,14H,3,9,13,15-18H2,1-2H3
• InChIKey: IEUQMCVBUYUHNC-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 81.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 4180369) is ethyl 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(SCC(=O)N3CCCc4ccccc43)n(CCc3ccccc3)c(=O)c2c1C.

What is the InChIKey of ethyl 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is IEUQMCVBUYUHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4S2/c1-3-36-28(35)25-19(2)24-26(38-25)30-29(32(27(24)34)17-15-20-10-5-4-6-11-20)37-18-23(33)31-16-9-13-21-12-7-8-14-22(21)31/h4-8,10-12,14H,3,9,13,15-18H2,1-2H3.

What are the key properties of ethyl 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate?

ethyl 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 547.70 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4180369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).