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

C22H29N3OS2 — CID 1466741

IUPAC2-[[(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
SMILESC[C@H]1CCc2c(sc3nc(C4CC4)nc(SCC(=O)N4CCCC[C@H]4C)c23)C1
InChIInChI=1S/C22H29N3OS2/c1-13-6-9-16-17(11-13)28-22-19(16)21(23-20(24-22)15-7-8-15)27-12-18(26)25-10-4-3-5-14(25)2/h13-15H,3-12H2,1-2H3/t13-,14+/m0/s1
InChIKeyIXWLNZLYENNOTA-UONOGXRCSA-N
MW415.63 g/mol
LogP5.19
Rot. Bonds4

About 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

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 (PubChem CID 1466741) has the molecular formula C22H29N3OS2 and a molecular weight of 415.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID1466741
Molecular FormulaC22H29N3OS2
Molecular Weight415.63 g/mol
Exact Mass415.18
IUPAC Name2-[[(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
SMILESC[C@H]1CCc2c(sc3nc(C4CC4)nc(SCC(=O)N4CCCC[C@H]4C)c23)C1
InChIInChI=1S/C22H29N3OS2/c1-13-6-9-16-17(11-13)28-22-19(16)21(23-20(24-22)15-7-8-15)27-12-18(26)25-10-4-3-5-14(25)2/h13-15H,3-12H2,1-2H3/t13-,14+/m0/s1
InChIKeyIXWLNZLYENNOTA-UONOGXRCSA-N
XLogP5.19
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.63
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

2-[[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 1466774
2-[[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate
CID 7130581
2-[[(7S)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 1466767
2-[[(13R)-7-cyclopropyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 1440152
2-[(7-cyclopropyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 3206510
2-[[(7S)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-methylacetamide
CID 858687
(7R)-7-methyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1460148
2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 7130419
2-[[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-diethylacetamide
CID 1466738
1-[(2R)-2-methylpiperidin-1-yl]-2-[[(13R)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]ethanone
CID 1173097
1-(azepan-1-yl)-2-[(7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 3200241
ethyl 2-[[2-[[(7S)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]acetate
CID 7130586

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CCc2c(sc3nc(C4CC4)nc(SCC(=O)N4CCCC[C@H]4C)c23)C1.
What is the InChIKey of 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?
The InChIKey is IXWLNZLYENNOTA-UONOGXRCSA-N. The full InChI is InChI=1S/C22H29N3OS2/c1-13-6-9-16-17(11-13)28-22-19(16)21(23-20(24-22)15-7-8-15)27-12-18(26)25-10-4-3-5-14(25)2/h13-15H,3-12H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 415.63 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 1466741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).