methyl 4-(3,3-dimethyl-2-oxobutyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

C16H20N2O3S2 — CID 2403982

IUPACmethyl 4-(3,3-dimethyl-2-oxobutyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(SCC(=O)C(C)(C)C)c2c1C
InChIInChI=1S/C16H20N2O3S2/c1-8-11-13(22-7-10(19)16(3,4)5)17-9(2)18-14(11)23-12(8)15(20)21-6/h7H2,1-6H3
InChIKeyJANCUGBVEDCSKR-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.80
Rot. Bonds4

About methyl 4-(3,3-dimethyl-2-oxobutyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

methyl 4-(3,3-dimethyl-2-oxobutyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2403982) has the molecular formula C16H20N2O3S2 and a molecular weight of 352.48 g/mol. Its IUPAC name is methyl 4-(3,3-dimethyl-2-oxobutyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,3-dimethyl-2-oxobutyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2403982
Molecular FormulaC16H20N2O3S2
Molecular Weight352.48 g/mol
Exact Mass352.09
IUPAC Namemethyl 4-(3,3-dimethyl-2-oxobutyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(SCC(=O)C(C)(C)C)c2c1C
InChIInChI=1S/C16H20N2O3S2/c1-8-11-13(22-7-10(19)16(3,4)5)17-9(2)18-14(11)23-12(8)15(20)21-6/h7H2,1-6H3
InChIKeyJANCUGBVEDCSKR-UHFFFAOYSA-N
XLogP3.80
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-(3,3-dimethyl-2-oxobutyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

Ethyl 4-(2-amino-2-oxoethyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 2413168
Ethyl 2-(2-methoxy-2-oxoethyl)-4-[(2-methoxy-2-oxoethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 3244509
Ethyl 4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 714518
Ethyl 5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 733150
(6,6-Dimethyl-2-methylsulfanyl-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-ylsulfanyl)-aceti c acid
CID 1868051
1-[2-(6-Methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 2406693
4-[[2-[(1,1-Dioxo-3-thiolanyl)amino]-2-oxoethyl]thio]-2,5-dimethyl-6-thieno[2,3-d]pyrimidinecarboxylic acid ethyl ester
CID 4008202
Ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4832787
Ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4833022
Methyl 4-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4843260
2-((6,6-dimethyl-2-(methylthio)-6,8-dihydro-5H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)thio)propanoic acid
CID 3254139
(2-Isopropylsulfanyl-6,6-dimethyl-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-ylsulfanyl)-ac etic acid
CID 3262924

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,3-dimethyl-2-oxobutyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-(3,3-dimethyl-2-oxobutyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 2403982) is methyl 4-(3,3-dimethyl-2-oxobutyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-(3,3-dimethyl-2-oxobutyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-(3,3-dimethyl-2-oxobutyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(C)nc(SCC(=O)C(C)(C)C)c2c1C.
What is the InChIKey of methyl 4-(3,3-dimethyl-2-oxobutyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is JANCUGBVEDCSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S2/c1-8-11-13(22-7-10(19)16(3,4)5)17-9(2)18-14(11)23-12(8)15(20)21-6/h7H2,1-6H3.
What are the key properties of methyl 4-(3,3-dimethyl-2-oxobutyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
methyl 4-(3,3-dimethyl-2-oxobutyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 352.48 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,3-dimethyl-2-oxobutyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2403982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).