[(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl 2-(methoxymethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C23H27N3O4S — CID 95787302

IUPAC[(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl 2-(methoxymethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOCc1nc2sc(C(=O)OC[C@]3(C)CCCN3Cc3ccccc3)c(C)c2c(=O)[nH]1
InChIInChI=1S/C23H27N3O4S/c1-15-18-20(27)24-17(13-29-3)25-21(18)31-19(15)22(28)30-14-23(2)10-7-11-26(23)12-16-8-5-4-6-9-16/h4-6,8-9H,7,10-14H2,1-3H3,(H,24,25,27)/t23-/m0/s1
InChIKeySWTNEWBAQIDQBE-QHCPKHFHSA-N
MW441.55 g/mol
LogP3.65
Rot. Bonds7

About [(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl 2-(methoxymethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

[(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl 2-(methoxymethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 95787302) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is [(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl 2-(methoxymethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl 2-(methoxymethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID95787302
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name[(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl 2-(methoxymethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOCc1nc2sc(C(=O)OC[C@]3(C)CCCN3Cc3ccccc3)c(C)c2c(=O)[nH]1
InChIInChI=1S/C23H27N3O4S/c1-15-18-20(27)24-17(13-29-3)25-21(18)31-19(15)22(28)30-14-23(2)10-7-11-26(23)12-16-8-5-4-6-9-16/h4-6,8-9H,7,10-14H2,1-3H3,(H,24,25,27)/t23-/m0/s1
InChIKeySWTNEWBAQIDQBE-QHCPKHFHSA-N
XLogP3.65
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl 2-(methoxymethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-Oxo-2-(propylamino)ethyl] 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate
CID 2085722
ethyl 2-[(2,6-difluorobenzoyl)oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2408640
Ethyl 2,5-dimethyl-4-oxo-3-{2-oxo-2-[(tetrahydrofuran-2-ylmethyl)amino]ethyl}-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 3237112
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 4876536
(4-Fluorophenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 7915747
Ethyl 4-{[(3-methyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]thieno[2,3-d]pyrimidin-2-yl)carbonyl]amino}benzoate
CID 16017947
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,6-difluorobenzoate
CID 2384818
ethyl 5-methyl-4-oxo-2-(phenylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2398123
[2-(Dibenzylamino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 4781877
Ethyl 5-methyl-3-{[(3-methylphenyl)carbamoyl]methyl}-4-oxo-3H,4H-thieno[2,3-D]pyrimidine-6-carboxylate
CID 7284191
(4-Propan-2-ylphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 7583904
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 16277855

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl 2-(methoxymethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of [(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl 2-(methoxymethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 95787302) is [(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl 2-(methoxymethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for [(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl 2-(methoxymethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for [(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl 2-(methoxymethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is COCc1nc2sc(C(=O)OC[C@]3(C)CCCN3Cc3ccccc3)c(C)c2c(=O)[nH]1.
What is the InChIKey of [(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl 2-(methoxymethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is SWTNEWBAQIDQBE-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-15-18-20(27)24-17(13-29-3)25-21(18)31-19(15)22(28)30-14-23(2)10-7-11-26(23)12-16-8-5-4-6-9-16/h4-6,8-9H,7,10-14H2,1-3H3,(H,24,25,27)/t23-/m0/s1.
What are the key properties of [(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl 2-(methoxymethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
[(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl 2-(methoxymethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 441.55 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl 2-(methoxymethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 95787302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).