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

C18H16N4OS3 — CID 135830235

IUPAC2-[[(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
SMILESC[C@H]1CCc2c(sc3ncnc(SCc4nc5ccsc5c(=O)[nH]4)c23)C1
InChIInChI=1S/C18H16N4OS3/c1-9-2-3-10-12(6-9)26-18-14(10)17(19-8-20-18)25-7-13-21-11-4-5-24-15(11)16(23)22-13/h4-5,8-9H,2-3,6-7H2,1H3,(H,21,22,23)/t9-/m0/s1
InChIKeyXFNNTOHNPMNDJA-VIFPVBQESA-N
MW400.55 g/mol
LogP4.41
Rot. Bonds3

About 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

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 (PubChem CID 135830235) has the molecular formula C18H16N4OS3 and a molecular weight of 400.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID135830235
Molecular FormulaC18H16N4OS3
Molecular Weight400.55 g/mol
Exact Mass400.05
IUPAC Name2-[[(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
SMILESC[C@H]1CCc2c(sc3ncnc(SCc4nc5ccsc5c(=O)[nH]4)c23)C1
InChIInChI=1S/C18H16N4OS3/c1-9-2-3-10-12(6-9)26-18-14(10)17(19-8-20-18)25-7-13-21-11-4-5-24-15(11)16(23)22-13/h4-5,8-9H,2-3,6-7H2,1H3,(H,21,22,23)/t9-/m0/s1
InChIKeyXFNNTOHNPMNDJA-VIFPVBQESA-N
XLogP4.41
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 136963134
7-methyl-2-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3883741
(7S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 41124062
4-[(4-bromophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 44636113
2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetic acid
CID 724892
(7S)-7-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2390151
4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile
CID 82032218
methyl 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoate
CID 44638046
7-methyl-4-(3-methylbutylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 4557937
(7R)-7-methyl-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2460160
2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1H-pyrimidin-6-one
CID 9022965
N-(3-cyanothiophen-2-yl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 7637357

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]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CCc2c(sc3ncnc(SCc4nc5ccsc5c(=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]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is XFNNTOHNPMNDJA-VIFPVBQESA-N. The full InChI is InChI=1S/C18H16N4OS3/c1-9-2-3-10-12(6-9)26-18-14(10)17(19-8-20-18)25-7-13-21-11-4-5-24-15(11)16(23)22-13/h4-5,8-9H,2-3,6-7H2,1H3,(H,21,22,23)/t9-/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]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
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 has a molecular weight of 400.55 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135830235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).