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

C12H10N2OS3 — CID 62058531

IUPAC3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(Cn2c(=S)[nH]c3ccsc3c2=O)s1
InChIInChI=1S/C12H10N2OS3/c1-7-2-3-8(18-7)6-14-11(15)10-9(4-5-17-10)13-12(14)16/h2-5H,6H2,1H3,(H,13,16)
InChIKeyZXQZXDPWADNCJN-UHFFFAOYSA-N
MW294.43 g/mol
LogP3.54
Rot. Bonds2

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

3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 62058531) has the molecular formula C12H10N2OS3 and a molecular weight of 294.43 g/mol. Its IUPAC name is 3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
PubChem CID62058531
Molecular FormulaC12H10N2OS3
Molecular Weight294.43 g/mol
Exact Mass294.00
IUPAC Name3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(Cn2c(=S)[nH]c3ccsc3c2=O)s1
InChIInChI=1S/C12H10N2OS3/c1-7-2-3-8(18-7)6-14-11(15)10-9(4-5-17-10)13-12(14)16/h2-5H,6H2,1H3,(H,13,16)
InChIKeyZXQZXDPWADNCJN-UHFFFAOYSA-N
XLogP3.54
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.43
LogP ≤ 53.54
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

3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 106005983
2-sulfanylidene-3-(thiophen-2-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one
CID 43396202
3-[(2-methylphenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 54944463
2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one
CID 63246577
3-pentyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 43525578
3-(2-hydroxybutyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 23259562
5,6-dimethyl-3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 62058529
3-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 4621037
3-[(2-chloro-4-fluorophenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 56771588
2-sulfanylidene-3-(4,4,4-trifluorobutyl)-1H-thieno[3,2-d]pyrimidin-4-one
CID 115520994
3-[(2-methylcyclohexyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 55013547
3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 63330332

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (CID 62058531) is 3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is Cc1ccc(Cn2c(=S)[nH]c3ccsc3c2=O)s1.
What is the InChIKey of 3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is ZXQZXDPWADNCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2OS3/c1-7-2-3-8(18-7)6-14-11(15)10-9(4-5-17-10)13-12(14)16/h2-5H,6H2,1H3,(H,13,16).
What are the key properties of 3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 294.43 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 62058531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).