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

C15H14N4OS2 — CID 9022965

IUPAC2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1H-pyrimidin-6-one
SMILESC[C@H]1CCc2c(sc3ncnc(Sc4nccc(=O)[nH]4)c23)C1
InChIInChI=1S/C15H14N4OS2/c1-8-2-3-9-10(6-8)21-13-12(9)14(18-7-17-13)22-15-16-5-4-11(20)19-15/h4-5,7-8H,2-3,6H2,1H3,(H,16,19,20)/t8-/m0/s1
InChIKeyLSWKRTQYTXOUJC-QMMMGPOBSA-N
MW330.44 g/mol
LogP3.05
Rot. Bonds2

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

2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1H-pyrimidin-6-one (PubChem CID 9022965) has the molecular formula C15H14N4OS2 and a molecular weight of 330.44 g/mol. Its IUPAC name is 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1H-pyrimidin-6-one
PubChem CID9022965
Molecular FormulaC15H14N4OS2
Molecular Weight330.44 g/mol
Exact Mass330.06
IUPAC Name2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1H-pyrimidin-6-one
SMILESC[C@H]1CCc2c(sc3ncnc(Sc4nccc(=O)[nH]4)c23)C1
InChIInChI=1S/C15H14N4OS2/c1-8-2-3-9-10(6-8)21-13-12(9)14(18-7-17-13)22-15-16-5-4-11(20)19-15/h4-5,7-8H,2-3,6H2,1H3,(H,16,19,20)/t8-/m0/s1
InChIKeyLSWKRTQYTXOUJC-QMMMGPOBSA-N
XLogP3.05
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3S)-3-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]oxolan-2-one
CID 7637460
2-[[5-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9337334
2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetic acid
CID 724892
2-cyclopropyl-5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole
CID 17402653
2-[4-methyl-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3-thiazol-5-yl]acetamide
CID 30013702
7-methyl-4-(3-methylbutylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 4557937
[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl] N,N-diethylcarbamodithioate
CID 1186747
5-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 9336994
(2R)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]propanenitrile
CID 7637420
2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135830235
4-[(4-bromophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 44636113
N-(2-methoxyethyl)-5-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
CID 9336449

Frequently Asked Questions

What is the IUPAC name of 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1H-pyrimidin-6-one (CID 9022965) is 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1H-pyrimidin-6-one is C[C@H]1CCc2c(sc3ncnc(Sc4nccc(=O)[nH]4)c23)C1.
What is the InChIKey of 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1H-pyrimidin-6-one?
The InChIKey is LSWKRTQYTXOUJC-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H14N4OS2/c1-8-2-3-9-10(6-8)21-13-12(9)14(18-7-17-13)22-15-16-5-4-11(20)19-15/h4-5,7-8H,2-3,6H2,1H3,(H,16,19,20)/t8-/m0/s1.
What are the key properties of 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1H-pyrimidin-6-one?
2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1H-pyrimidin-6-one has a molecular weight of 330.44 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 9022965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).