(2R)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one

C18H23N3OS2 — CID 7558253

IUPAC(2R)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1nc(S[C@H](C)C(=O)N2CCCC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C18H23N3OS2/c1-11(18(22)21-9-5-6-10-21)23-16-15-13-7-3-4-8-14(13)24-17(15)20-12(2)19-16/h11H,3-10H2,1-2H3/t11-/m1/s1
InChIKeyUVTFRTMHSIASBH-LLVKDONJSA-N
MW361.54 g/mol
LogP3.98
Rot. Bonds3

About (2R)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one

(2R)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 7558253) has the molecular formula C18H23N3OS2 and a molecular weight of 361.54 g/mol. Its IUPAC name is (2R)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID7558253
Molecular FormulaC18H23N3OS2
Molecular Weight361.54 g/mol
Exact Mass361.13
IUPAC Name(2R)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1nc(S[C@H](C)C(=O)N2CCCC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C18H23N3OS2/c1-11(18(22)21-9-5-6-10-21)23-16-15-13-7-3-4-8-14(13)24-17(15)20-12(2)19-16/h11H,3-10H2,1-2H3/t11-/m1/s1
InChIKeyUVTFRTMHSIASBH-LLVKDONJSA-N
XLogP3.98
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.54
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one with MolForge

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Related Compounds

(2S)-1-(4-ethylpiperazin-1-yl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propan-1-one
CID 7888115
methyl (2S)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanoate
CID 7887759
methyl (2R)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanoate
CID 7887761
(2R)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanamide
CID 7888067
(2S)-1-pyrrolidin-1-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one
CID 7362694
N-cyclohexyl-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanamide
CID 42902384
2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2612494
(2S)-N-benzyl-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanamide
CID 7906068
1-(4-acetylpiperazin-1-yl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 7887678
(2S)-N-(2-fluorophenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanamide
CID 7558247
(2S)-N-[(4-methoxyphenyl)methyl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanamide
CID 7887996
10-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-11-(2-phenylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 42972158

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2R)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (CID 7558253) is (2R)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2R)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2R)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one is Cc1nc(S[C@H](C)C(=O)N2CCCC2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of (2R)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is UVTFRTMHSIASBH-LLVKDONJSA-N. The full InChI is InChI=1S/C18H23N3OS2/c1-11(18(22)21-9-5-6-10-21)23-16-15-13-7-3-4-8-14(13)24-17(15)20-12(2)19-16/h11H,3-10H2,1-2H3/t11-/m1/s1.
What are the key properties of (2R)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
(2R)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 361.54 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 7558253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).