3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C25H24N4O6S — CID 40862663

IUPAC3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccccc1NC(=O)c1sc2ncn(CC(=O)Nc3ccc(OC)c(OC)c3)c(=O)c2c1C
InChIInChI=1S/C25H24N4O6S/c1-14-21-24(36-22(14)23(31)28-16-7-5-6-8-17(16)33-2)26-13-29(25(21)32)12-20(30)27-15-9-10-18(34-3)19(11-15)35-4/h5-11,13H,12H2,1-4H3,(H,27,30)(H,28,31)
InChIKeyQMBLMENITOTUNM-UHFFFAOYSA-N
MW508.56 g/mol
LogP3.68
Rot. Bonds8

About 3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 40862663) has the molecular formula C25H24N4O6S and a molecular weight of 508.56 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID40862663
Molecular FormulaC25H24N4O6S
Molecular Weight508.56 g/mol
Exact Mass508.14
IUPAC Name3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccccc1NC(=O)c1sc2ncn(CC(=O)Nc3ccc(OC)c(OC)c3)c(=O)c2c1C
InChIInChI=1S/C25H24N4O6S/c1-14-21-24(36-22(14)23(31)28-16-7-5-6-8-17(16)33-2)26-13-29(25(21)32)12-20(30)27-15-9-10-18(34-3)19(11-15)35-4/h5-11,13H,12H2,1-4H3,(H,27,30)(H,28,31)
InChIKeyQMBLMENITOTUNM-UHFFFAOYSA-N
XLogP3.68
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2-methoxyphenyl)-5-methyl-3-[2-(4-methylanilino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23731476
3-[2-(4-ethoxyanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 40913563
3-[2-(2-methoxyanilino)-2-oxoethyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 1092096
N-(2-methoxyphenyl)-5-methyl-3-[2-(2-methylanilino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 1182133
2-[6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 3669144
3-[2-(2-methoxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 6488740
N-(3,4-dimethoxyphenyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 3256201
3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 44640299
3-[2-(2,4-dichloroanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 40883301
3-[2-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 28527633
N-(2-methoxyphenyl)-5-methyl-4-oxo-3-propylthieno[2,3-d]pyrimidine-6-carboxamide
CID 1078301
N-(2-methoxyphenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23409077

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 40862663) is 3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)c1sc2ncn(CC(=O)Nc3ccc(OC)c(OC)c3)c(=O)c2c1C.
What is the InChIKey of 3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is QMBLMENITOTUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O6S/c1-14-21-24(36-22(14)23(31)28-16-7-5-6-8-17(16)33-2)26-13-29(25(21)32)12-20(30)27-15-9-10-18(34-3)19(11-15)35-4/h5-11,13H,12H2,1-4H3,(H,27,30)(H,28,31).
What are the key properties of 3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 508.56 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 40862663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).