2-phenylethyl 3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C30H33N3O6S — CID 44644517

IUPAC2-phenylethyl 3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOc1ccc(CCNC(=O)Cn2cnc3sc(C(=O)OCCc4ccccc4)c(C)c3c2=O)cc1OCC
InChIInChI=1S/C30H33N3O6S/c1-4-37-23-12-11-22(17-24(23)38-5-2)13-15-31-25(34)18-33-19-32-28-26(29(33)35)20(3)27(40-28)30(36)39-16-14-21-9-7-6-8-10-21/h6-12,17,19H,4-5,13-16,18H2,1-3H3,(H,31,34)
InChIKeyMTWUBSAVYMUFCW-UHFFFAOYSA-N
MW563.68 g/mol
LogP4.32
Rot. Bonds13

About 2-phenylethyl 3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

2-phenylethyl 3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 44644517) has the molecular formula C30H33N3O6S and a molecular weight of 563.68 g/mol. Its IUPAC name is 2-phenylethyl 3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID44644517
Molecular FormulaC30H33N3O6S
Molecular Weight563.68 g/mol
Exact Mass563.21
IUPAC Name2-phenylethyl 3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOc1ccc(CCNC(=O)Cn2cnc3sc(C(=O)OCCc4ccccc4)c(C)c3c2=O)cc1OCC
InChIInChI=1S/C30H33N3O6S/c1-4-37-23-12-11-22(17-24(23)38-5-2)13-15-31-25(34)18-33-19-32-28-26(29(33)35)20(3)27(40-28)30(36)39-16-14-21-9-7-6-8-10-21/h6-12,17,19H,4-5,13-16,18H2,1-3H3,(H,31,34)
InChIKeyMTWUBSAVYMUFCW-UHFFFAOYSA-N
XLogP4.32
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

benzyl 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40874123
ethyl 5-methyl-4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 25047019
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 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
2-phenylethyl 3-[2-(4-chlorophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 20999036
2-phenylethyl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1404662
2-phenylethyl 3-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40860136
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 40903515
2-phenylethyl 3-[2-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 28528248
2-phenoxyethyl 3-[2-(4-ethoxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40862455
2-phenoxyethyl 5-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40862447

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-phenylethyl 3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 44644517) is 2-phenylethyl 3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-phenylethyl 3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-phenylethyl 3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOc1ccc(CCNC(=O)Cn2cnc3sc(C(=O)OCCc4ccccc4)c(C)c3c2=O)cc1OCC.
What is the InChIKey of 2-phenylethyl 3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is MTWUBSAVYMUFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O6S/c1-4-37-23-12-11-22(17-24(23)38-5-2)13-15-31-25(34)18-33-19-32-28-26(29(33)35)20(3)27(40-28)30(36)39-16-14-21-9-7-6-8-10-21/h6-12,17,19H,4-5,13-16,18H2,1-3H3,(H,31,34).
What are the key properties of 2-phenylethyl 3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
2-phenylethyl 3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 563.68 g/mol, XLogP of 4.32, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 44644517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).