2-[6-ethyl-3-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide

C25H31N3O3S2 — CID 3586237

IUPAC2-[6-ethyl-3-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
SMILESCCc1sc2nc(SCC(=O)NC3CCCCC3C)n(-c3cccc(OC)c3)c(=O)c2c1C
InChIInChI=1S/C25H31N3O3S2/c1-5-20-16(3)22-23(33-20)27-25(28(24(22)30)17-10-8-11-18(13-17)31-4)32-14-21(29)26-19-12-7-6-9-15(19)2/h8,10-11,13,15,19H,5-7,9,12,14H2,1-4H3,(H,26,29)
InChIKeyDTCFFQPWLBBKEK-UHFFFAOYSA-N
MW485.68 g/mol
LogP5.11
Rot. Bonds7

About 2-[6-ethyl-3-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide

2-[6-ethyl-3-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide (PubChem CID 3586237) has the molecular formula C25H31N3O3S2 and a molecular weight of 485.68 g/mol. Its IUPAC name is 2-[6-ethyl-3-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[6-ethyl-3-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
PubChem CID3586237
Molecular FormulaC25H31N3O3S2
Molecular Weight485.68 g/mol
Exact Mass485.18
IUPAC Name2-[6-ethyl-3-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
SMILESCCc1sc2nc(SCC(=O)NC3CCCCC3C)n(-c3cccc(OC)c3)c(=O)c2c1C
InChIInChI=1S/C25H31N3O3S2/c1-5-20-16(3)22-23(33-20)27-25(28(24(22)30)17-10-8-11-18(13-17)31-4)32-14-21(29)26-19-12-7-6-9-15(19)2/h8,10-11,13,15,19H,5-7,9,12,14H2,1-4H3,(H,26,29)
InChIKeyDTCFFQPWLBBKEK-UHFFFAOYSA-N
XLogP5.11
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.68
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-ethyl-3-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide
CID 2396290
2-[6-ethyl-3-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 35968646
2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 3149628
6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 4540419
N-cyclopentyl-2-[[11-(3-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 29154695
N-carbamoyl-2-[6-ethyl-3-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 4990630
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-6-ethyl-3-(3-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
CID 3927829
N-(ethylcarbamoyl)-2-[6-ethyl-3-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 3942794
6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 43033374
2-[3-(4-ethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 1021192
N-[(1R,2S)-2-methylcyclohexyl]-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2685496
2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 126116014

Frequently Asked Questions

What is the IUPAC name of 2-[6-ethyl-3-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide?
The IUPAC name of 2-[6-ethyl-3-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide (CID 3586237) is 2-[6-ethyl-3-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide.
What is the SMILES notation for 2-[6-ethyl-3-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide?
The canonical SMILES for 2-[6-ethyl-3-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide is CCc1sc2nc(SCC(=O)NC3CCCCC3C)n(-c3cccc(OC)c3)c(=O)c2c1C.
What is the InChIKey of 2-[6-ethyl-3-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide?
The InChIKey is DTCFFQPWLBBKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S2/c1-5-20-16(3)22-23(33-20)27-25(28(24(22)30)17-10-8-11-18(13-17)31-4)32-14-21(29)26-19-12-7-6-9-15(19)2/h8,10-11,13,15,19H,5-7,9,12,14H2,1-4H3,(H,26,29).
What are the key properties of 2-[6-ethyl-3-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide?
2-[6-ethyl-3-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide has a molecular weight of 485.68 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-ethyl-3-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide is sourced from PubChem (CID 3586237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).