2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone

C19H27N3OS2 — CID 1440762

IUPAC2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESCc1sc2nc(C(C)C)nc(SCC(=O)N3CCCC[C@@H]3C)c2c1C
InChIInChI=1S/C19H27N3OS2/c1-11(2)17-20-18(16-13(4)14(5)25-19(16)21-17)24-10-15(23)22-9-7-6-8-12(22)3/h11-12H,6-10H2,1-5H3/t12-/m0/s1
InChIKeyIHUAJXXOAHQQBC-LBPRGKRZSA-N
MW377.58 g/mol
LogP4.92
Rot. Bonds4

About 2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone

2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone (PubChem CID 1440762) has the molecular formula C19H27N3OS2 and a molecular weight of 377.58 g/mol. Its IUPAC name is 2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
PubChem CID1440762
Molecular FormulaC19H27N3OS2
Molecular Weight377.58 g/mol
Exact Mass377.16
IUPAC Name2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESCc1sc2nc(C(C)C)nc(SCC(=O)N3CCCC[C@@H]3C)c2c1C
InChIInChI=1S/C19H27N3OS2/c1-11(2)17-20-18(16-13(4)14(5)25-19(16)21-17)24-10-15(23)22-9-7-6-8-12(22)3/h11-12H,6-10H2,1-5H3/t12-/m0/s1
InChIKeyIHUAJXXOAHQQBC-LBPRGKRZSA-N
XLogP4.92
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.58
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1440744
2-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 1463213
2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7130423
2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone
CID 3221525
N-cyclohexyl-2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1440736
2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 1437771
N-cyclopropyl-2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 3218952
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1435406
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1435403
1-(azepan-1-yl)-2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1466876
2-[[(7S)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1466741
6-methyl-5-[(2S)-2-methylbutyl]-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7600497

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone (CID 1440762) is 2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone is Cc1sc2nc(C(C)C)nc(SCC(=O)N3CCCC[C@@H]3C)c2c1C.
What is the InChIKey of 2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The InChIKey is IHUAJXXOAHQQBC-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H27N3OS2/c1-11(2)17-20-18(16-13(4)14(5)25-19(16)21-17)24-10-15(23)22-9-7-6-8-12(22)3/h11-12H,6-10H2,1-5H3/t12-/m0/s1.
What are the key properties of 2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone has a molecular weight of 377.58 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 1440762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).