3-methyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one

C11H8N2OS3 — CID 3746307

IUPAC3-methyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCn1c(=S)[nH]c2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C11H8N2OS3/c1-13-10(14)8-6(7-3-2-4-16-7)5-17-9(8)12-11(13)15/h2-5H,1H3,(H,12,15)
InChIKeyCNZOKYUTOACRRW-UHFFFAOYSA-N
MW280.40 g/mol
LogP3.39
Rot. Bonds1

About 3-methyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one

3-methyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 3746307) has the molecular formula C11H8N2OS3 and a molecular weight of 280.40 g/mol. Its IUPAC name is 3-methyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID3746307
Molecular FormulaC11H8N2OS3
Molecular Weight280.40 g/mol
Exact Mass279.98
IUPAC Name3-methyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCn1c(=S)[nH]c2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C11H8N2OS3/c1-13-10(14)8-6(7-3-2-4-16-7)5-17-9(8)12-11(13)15/h2-5H,1H3,(H,12,15)
InChIKeyCNZOKYUTOACRRW-UHFFFAOYSA-N
XLogP3.39
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-methyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 812443
(1)Benzothieno(2,3-d)pyrimidin-4(1H)-one, 2,3,5,6,7,8-hexahydro-3-ethyl-2-thioxo-
CID 713448
(1)Benzothieno(2,3-d)pyrimidin-4(1H)-one, 2,3,5,6,7,8-hexahydro-3,7-dimethyl-2-thioxo-
CID 2920461
N,N-Diethyl-2-[(2-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1190625
(5R)-N,N-Diethyl-5-methyl-2-[(thiophen-2-ylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16122638
1-(3-(Methylcarbamoyl)-5-phenylthiophen-2-yl)urea
CID 9878679
4H-Cyclopenta(4,5)thieno(2,3-d)pyrimidin-4-one, 1,2,3,5,6,7-hexahydro-3-methyl-2-thioxo-
CID 899318
3-Allyl-2-mercapto-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
CID 823238
N-(3-(piperidin-1-ylcarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2-carboxamide
CID 1190622
3-N,3-N-diethyl-5-methyl-2-N-(thiophene-2-)-4,5,6,7-tetrahydro-1-benzothiophene-2,3-diamido
CID 23628220
2-(Thiophene-2-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 675901
6-phenyl-3-(prop-2-en-1-yl)-2-sulfanyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 2471294

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one (CID 3746307) is 3-methyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one is Cn1c(=S)[nH]c2scc(-c3cccs3)c2c1=O.
What is the InChIKey of 3-methyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is CNZOKYUTOACRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2OS3/c1-13-10(14)8-6(7-3-2-4-16-7)5-17-9(8)12-11(13)15/h2-5H,1H3,(H,12,15).
What are the key properties of 3-methyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one?
3-methyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 280.40 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3746307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).