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

C27H27N3O6S — CID 40874123

IUPACbenzyl 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOc1ccc(CCNC(=O)Cn2cnc3sc(C(=O)OCc4ccccc4)c(C)c3c2=O)cc1OC
InChIInChI=1S/C27H27N3O6S/c1-17-23-25(37-24(17)27(33)36-15-19-7-5-4-6-8-19)29-16-30(26(23)32)14-22(31)28-12-11-18-9-10-20(34-2)21(13-18)35-3/h4-10,13,16H,11-12,14-15H2,1-3H3,(H,28,31)
InChIKeyUAQJJHHFWCOFQS-UHFFFAOYSA-N
MW521.60 g/mol
LogP3.50
Rot. Bonds10

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

benzyl 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 40874123) has the molecular formula C27H27N3O6S and a molecular weight of 521.60 g/mol. Its IUPAC name is benzyl 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID40874123
Molecular FormulaC27H27N3O6S
Molecular Weight521.60 g/mol
Exact Mass521.16
IUPAC Namebenzyl 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOc1ccc(CCNC(=O)Cn2cnc3sc(C(=O)OCc4ccccc4)c(C)c3c2=O)cc1OC
InChIInChI=1S/C27H27N3O6S/c1-17-23-25(37-24(17)27(33)36-15-19-7-5-4-6-8-19)29-16-30(26(23)32)14-22(31)28-12-11-18-9-10-20(34-2)21(13-18)35-3/h4-10,13,16H,11-12,14-15H2,1-3H3,(H,28,31)
InChIKeyUAQJJHHFWCOFQS-UHFFFAOYSA-N
XLogP3.50
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-phenylethyl 3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44644517
benzyl 3-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40874211
benzyl 3-[2-(2,5-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40874181
benzyl 3-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40874095
2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1194666
benzyl 5-methyl-3-[2-(naphthalen-1-ylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40874159
ethyl 5-methyl-4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 25047019
benzyl 5-methyl-4-oxo-3-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 40883516
benzyl 3-(2-cyclopentyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23410981
2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1178164
benzyl 3-(2-cyclohexyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1404596
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

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 40874123) is benzyl 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is COc1ccc(CCNC(=O)Cn2cnc3sc(C(=O)OCc4ccccc4)c(C)c3c2=O)cc1OC.
What is the InChIKey of benzyl 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is UAQJJHHFWCOFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6S/c1-17-23-25(37-24(17)27(33)36-15-19-7-5-4-6-8-19)29-16-30(26(23)32)14-22(31)28-12-11-18-9-10-20(34-2)21(13-18)35-3/h4-10,13,16H,11-12,14-15H2,1-3H3,(H,28,31).
What are the key properties of benzyl 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
benzyl 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 521.60 g/mol, XLogP of 3.50, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 40874123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).