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

C20H20N6OS2 — CID 2460231

IUPAC(7S)-7-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCc2c(sc3nc(CSc4nnc(-c5ccncc5)n4C)[nH]c(=O)c23)C1
InChIInChI=1S/C20H20N6OS2/c1-11-3-4-13-14(9-11)29-19-16(13)18(27)22-15(23-19)10-28-20-25-24-17(26(20)2)12-5-7-21-8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H,22,23,27)/t11-/m0/s1
InChIKeyAAXHZSRSQJWBRP-NSHDSACASA-N
MW424.56 g/mol
LogP3.59
Rot. Bonds4

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

(7S)-7-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2460231) has the molecular formula C20H20N6OS2 and a molecular weight of 424.56 g/mol. Its IUPAC name is (7S)-7-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S)-7-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID2460231
Molecular FormulaC20H20N6OS2
Molecular Weight424.56 g/mol
Exact Mass424.11
IUPAC Name(7S)-7-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCc2c(sc3nc(CSc4nnc(-c5ccncc5)n4C)[nH]c(=O)c23)C1
InChIInChI=1S/C20H20N6OS2/c1-11-3-4-13-14(9-11)29-19-16(13)18(27)22-15(23-19)10-28-20-25-24-17(26(20)2)12-5-7-21-8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H,22,23,27)/t11-/m0/s1
InChIKeyAAXHZSRSQJWBRP-NSHDSACASA-N
XLogP3.59
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

7-methyl-2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4287435
10-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 29463547
(7S)-7-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7876979
(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
(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
(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
(7S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2390483
(7S)-2-[(4-fluorophenyl)methylsulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8928911
(7S)-2-[(2-fluorophenyl)methylsulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8928913
(7S)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7756425
(7S)-2-(chloromethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2392383
7-methyl-2-(sulfanylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24688636

Frequently Asked Questions

What is the IUPAC name of (7S)-7-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7S)-7-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2460231) is (7S)-7-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7S)-7-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7S)-7-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is C[C@H]1CCc2c(sc3nc(CSc4nnc(-c5ccncc5)n4C)[nH]c(=O)c23)C1.
What is the InChIKey of (7S)-7-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is AAXHZSRSQJWBRP-NSHDSACASA-N. The full InChI is InChI=1S/C20H20N6OS2/c1-11-3-4-13-14(9-11)29-19-16(13)18(27)22-15(23-19)10-28-20-25-24-17(26(20)2)12-5-7-21-8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H,22,23,27)/t11-/m0/s1.
What are the key properties of (7S)-7-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7S)-7-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 424.56 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2460231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).