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

C15H18N6OS2 — CID 7956359

IUPAC(7R)-7-methyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@@H]1CCc2c(sc3nc([C@@H](C)Sc4nnnn4C)[nH]c(=O)c23)C1
InChIInChI=1S/C15H18N6OS2/c1-7-4-5-9-10(6-7)24-14-11(9)13(22)16-12(17-14)8(2)23-15-18-19-20-21(15)3/h7-8H,4-6H2,1-3H3,(H,16,17,22)/t7-,8-/m1/s1
InChIKeyXGGHZDKDOLPZOK-HTQZYQBOSA-N
MW362.48 g/mol
LogP2.49
Rot. Bonds3

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

(7R)-7-methyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 7956359) has the molecular formula C15H18N6OS2 and a molecular weight of 362.48 g/mol. Its IUPAC name is (7R)-7-methyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7R)-7-methyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID7956359
Molecular FormulaC15H18N6OS2
Molecular Weight362.48 g/mol
Exact Mass362.10
IUPAC Name(7R)-7-methyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@@H]1CCc2c(sc3nc([C@@H](C)Sc4nnnn4C)[nH]c(=O)c23)C1
InChIInChI=1S/C15H18N6OS2/c1-7-4-5-9-10(6-7)24-14-11(9)13(22)16-12(17-14)8(2)23-15-18-19-20-21(15)3/h7-8H,4-6H2,1-3H3,(H,16,17,22)/t7-,8-/m1/s1
InChIKeyXGGHZDKDOLPZOK-HTQZYQBOSA-N
XLogP2.49
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

(7R)-7-methyl-2-[(1R)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7766869
2-[1-(1-benzyltetrazol-5-yl)sulfanylethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24523123
(7S)-7-methyl-2-[(1S)-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7587868
(7R)-2-[(1R)-1-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 9141964
(7R)-2-[(1S)-1-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 9141967
2-[1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24630211
(7R)-2-[(1R)-1-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 41295241
(7R)-7-methyl-2-[(1R)-1-pyrimidin-2-ylsulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7932829
(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7391303
(7S)-7-methyl-2-[(1S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40781328
5,6-dimethyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2458475
(7R)-7-methyl-2-[(1S)-1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7983427

Frequently Asked Questions

What is the IUPAC name of (7R)-7-methyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7R)-7-methyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 7956359) is (7R)-7-methyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7R)-7-methyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7R)-7-methyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is C[C@@H]1CCc2c(sc3nc([C@@H](C)Sc4nnnn4C)[nH]c(=O)c23)C1.
What is the InChIKey of (7R)-7-methyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is XGGHZDKDOLPZOK-HTQZYQBOSA-N. The full InChI is InChI=1S/C15H18N6OS2/c1-7-4-5-9-10(6-7)24-14-11(9)13(22)16-12(17-14)8(2)23-15-18-19-20-21(15)3/h7-8H,4-6H2,1-3H3,(H,16,17,22)/t7-,8-/m1/s1.
What are the key properties of (7R)-7-methyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7R)-7-methyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 362.48 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-methyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7956359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).