(3-methylcyclohexyl) 2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate

C24H28N2O3S2 — CID 44641754

IUPAC(3-methylcyclohexyl) 2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
SMILESCC1CCCC(OC(=O)CSc2nc3scc(-c4ccc(C(C)C)cc4)c3c(=O)[nH]2)C1
InChIInChI=1S/C24H28N2O3S2/c1-14(2)16-7-9-17(10-8-16)19-12-30-23-21(19)22(28)25-24(26-23)31-13-20(27)29-18-6-4-5-15(3)11-18/h7-10,12,14-15,18H,4-6,11,13H2,1-3H3,(H,25,26,28)
InChIKeyJSBMMEWTJGYDHE-UHFFFAOYSA-N
MW456.63 g/mol
LogP5.99
Rot. Bonds6

About (3-methylcyclohexyl) 2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate

(3-methylcyclohexyl) 2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate (PubChem CID 44641754) has the molecular formula C24H28N2O3S2 and a molecular weight of 456.63 g/mol. Its IUPAC name is (3-methylcyclohexyl) 2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
PubChem CID44641754
Molecular FormulaC24H28N2O3S2
Molecular Weight456.63 g/mol
Exact Mass456.15
IUPAC Name(3-methylcyclohexyl) 2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
SMILESCC1CCCC(OC(=O)CSc2nc3scc(-c4ccc(C(C)C)cc4)c3c(=O)[nH]2)C1
InChIInChI=1S/C24H28N2O3S2/c1-14(2)16-7-9-17(10-8-16)19-12-30-23-21(19)22(28)25-24(26-23)31-13-20(27)29-18-6-4-5-15(3)11-18/h7-10,12,14-15,18H,4-6,11,13H2,1-3H3,(H,25,26,28)
InChIKeyJSBMMEWTJGYDHE-UHFFFAOYSA-N
XLogP5.99
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3-methylcyclohexyl) 2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 40915156
[(1S,3R)-3-methylcyclohexyl] 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 7576197
2-methylsulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7576180
methyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 7575485
methyl 2-[[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 40915056
N-(4-chloro-2-methylphenyl)-2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 40915094
2,4-dimethyl-6-[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,4-benzoxazin-3-one
CID 23408792
[(1R,3R)-3-methylcyclohexyl] 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 7747486
[(1S,3R)-3-methylcyclohexyl] 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 7747484
butyl 2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 18224839
2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7171564
(3-methylcyclohexyl) 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 44641747

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate?
The IUPAC name of (3-methylcyclohexyl) 2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate (CID 44641754) is (3-methylcyclohexyl) 2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate.
What is the SMILES notation for (3-methylcyclohexyl) 2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate?
The canonical SMILES for (3-methylcyclohexyl) 2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate is CC1CCCC(OC(=O)CSc2nc3scc(-c4ccc(C(C)C)cc4)c3c(=O)[nH]2)C1.
What is the InChIKey of (3-methylcyclohexyl) 2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate?
The InChIKey is JSBMMEWTJGYDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S2/c1-14(2)16-7-9-17(10-8-16)19-12-30-23-21(19)22(28)25-24(26-23)31-13-20(27)29-18-6-4-5-15(3)11-18/h7-10,12,14-15,18H,4-6,11,13H2,1-3H3,(H,25,26,28).
What are the key properties of (3-methylcyclohexyl) 2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate?
(3-methylcyclohexyl) 2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate has a molecular weight of 456.63 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 44641754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).