2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C17H15N5OS3 — CID 7932967

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2c(C)sc3nc(CSc4nnc(N)s4)[nH]c(=O)c23)cc1
InChIInChI=1S/C17H15N5OS3/c1-8-3-5-10(6-4-8)12-9(2)25-15-13(12)14(23)19-11(20-15)7-24-17-22-21-16(18)26-17/h3-6H,7H2,1-2H3,(H2,18,21)(H,19,20,23)
InChIKeyUZNJYCCZIGXEGJ-UHFFFAOYSA-N
MW401.54 g/mol
LogP3.99
Rot. Bonds4

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 7932967) has the molecular formula C17H15N5OS3 and a molecular weight of 401.54 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID7932967
Molecular FormulaC17H15N5OS3
Molecular Weight401.54 g/mol
Exact Mass401.04
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2c(C)sc3nc(CSc4nnc(N)s4)[nH]c(=O)c23)cc1
InChIInChI=1S/C17H15N5OS3/c1-8-3-5-10(6-4-8)12-9(2)25-15-13(12)14(23)19-11(20-15)7-24-17-22-21-16(18)26-17/h3-6H,7H2,1-2H3,(H2,18,21)(H,19,20,23)
InChIKeyUZNJYCCZIGXEGJ-UHFFFAOYSA-N
XLogP3.99
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-methyl-5-(4-methylphenyl)-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 43016277
2-(hydroxymethyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 167800748
5,6-dimethyl-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7589447
6-methyl-5-(4-methylphenyl)-2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 24523230
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46815651
6-methyl-5-(4-methylphenyl)-2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46661779
6-methyl-5-(4-methylphenyl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46519128
2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 55837275
6-methyl-5-(4-methylphenyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 16612838
6-methyl-5-(4-methylphenyl)-2-(thiophen-2-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 78838459
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 16625768
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4788768

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 7932967) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2c(C)sc3nc(CSc4nnc(N)s4)[nH]c(=O)c23)cc1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is UZNJYCCZIGXEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS3/c1-8-3-5-10(6-4-8)12-9(2)25-15-13(12)14(23)19-11(20-15)7-24-17-22-21-16(18)26-17/h3-6H,7H2,1-2H3,(H2,18,21)(H,19,20,23).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 401.54 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7932967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).