2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one

C11H8N2OS3 — CID 63246577

IUPAC2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2[nH]c(=S)n1Cc1ccsc1
InChIInChI=1S/C11H8N2OS3/c14-10-9-8(2-4-17-9)12-11(15)13(10)5-7-1-3-16-6-7/h1-4,6H,5H2,(H,12,15)
InChIKeyIZQRZEHEJGVYNV-UHFFFAOYSA-N
MW280.40 g/mol
LogP3.23
Rot. Bonds2

About 2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one

2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 63246577) has the molecular formula C11H8N2OS3 and a molecular weight of 280.40 g/mol. Its IUPAC name is 2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one
PubChem CID63246577
Molecular FormulaC11H8N2OS3
Molecular Weight280.40 g/mol
Exact Mass279.98
IUPAC Name2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2[nH]c(=S)n1Cc1ccsc1
InChIInChI=1S/C11H8N2OS3/c14-10-9-8(2-4-17-9)12-11(15)13(10)5-7-1-3-16-6-7/h1-4,6H,5H2,(H,12,15)
InChIKeyIZQRZEHEJGVYNV-UHFFFAOYSA-N
XLogP3.23
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-phenyl-3-(prop-2-en-1-yl)-2-sulfanyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 2471294
N-cyclopentyl-2-(3-ethyl-2,4-dioxo-3,4-dihydrothieno[3,2-d]pyrimidin-1(2H)-yl)acetamide
CID 6486186
5-(2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)-N-(3-methylbutyl)pentanamide
CID 16195422
2-mercapto-3-phenylthieno[3,2-d]pyrimidin-4(3H)-one
CID 1478348
3-(2-Hydroxyethyl)thieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
CID 2732863
7-Methyl-2-thiophen-2-yl-1,2,3,5,6,8-hexahydropyrido[2,3]thieno[2,4-d]pyrimidin-4-one
CID 660490
3-(prop-2-en-1-yl)-2-sulfanyl-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 1414561
3-benzyl-2-sulfanyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 2117383
N-(2-methylcyclohexyl)-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide
CID 3670172
3-ethyl-2-sulfanyl-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 3715206
3-(propan-2-yl)-2-sulfanyl-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 3748081
7-Methyl-2-(3-methylthiophen-2-yl)-1,2,3,5,6,8-hexahydropyrido[2,3]thieno[2,4-d]pyrimidin-4-one
CID 3782904

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one (CID 63246577) is 2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one is O=c1c2sccc2[nH]c(=S)n1Cc1ccsc1.
What is the InChIKey of 2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is IZQRZEHEJGVYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2OS3/c14-10-9-8(2-4-17-9)12-11(15)13(10)5-7-1-3-16-6-7/h1-4,6H,5H2,(H,12,15).
What are the key properties of 2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one?
2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 280.40 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 63246577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).