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

C27H25N3O4S — CID 40860217

IUPAC2-phenylethyl 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCCc2ccccc2)sc2ncn(CC(=O)N3CCCc4ccccc43)c(=O)c12
InChIInChI=1S/C27H25N3O4S/c1-18-23-25(35-24(18)27(33)34-15-13-19-8-3-2-4-9-19)28-17-29(26(23)32)16-22(31)30-14-7-11-20-10-5-6-12-21(20)30/h2-6,8-10,12,17H,7,11,13-16H2,1H3
InChIKeyYNRLEDOQOCCHBE-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.15
Rot. Bonds6

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

2-phenylethyl 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 40860217) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-phenylethyl 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID40860217
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Name2-phenylethyl 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCCc2ccccc2)sc2ncn(CC(=O)N3CCCc4ccccc43)c(=O)c12
InChIInChI=1S/C27H25N3O4S/c1-18-23-25(35-24(18)27(33)34-15-13-19-8-3-2-4-9-19)28-17-29(26(23)32)16-22(31)30-14-7-11-20-10-5-6-12-21(20)30/h2-6,8-10,12,17H,7,11,13-16H2,1H3
InChIKeyYNRLEDOQOCCHBE-UHFFFAOYSA-N
XLogP4.15
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-phenylethyl 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

2-phenylethyl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1404662
2-phenylethyl 3-[2-(4-chlorophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 20999036
2-phenylethyl 5-methyl-4-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 44639500
2-phenylethyl 3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40860175
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
2-phenylethyl 3-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40860136
2-phenylethyl 3-[(3-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40860086
2-phenylethyl 3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40860178
2-phenylethyl 3-[2-(4-chlorophenoxy)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23411439
2-phenylethyl 3-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23408305
2-[6-(3,4-dihydro-2H-quinoline-1-carbonyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 5072123
ethyl 5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 1078234

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-phenylethyl 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 40860217) is 2-phenylethyl 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-phenylethyl 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-phenylethyl 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OCCc2ccccc2)sc2ncn(CC(=O)N3CCCc4ccccc43)c(=O)c12.
What is the InChIKey of 2-phenylethyl 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is YNRLEDOQOCCHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-18-23-25(35-24(18)27(33)34-15-13-19-8-3-2-4-9-19)28-17-29(26(23)32)16-22(31)30-14-7-11-20-10-5-6-12-21(20)30/h2-6,8-10,12,17H,7,11,13-16H2,1H3.
What are the key properties of 2-phenylethyl 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
2-phenylethyl 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 487.58 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 40860217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).