3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one

C13H15N3O2S2 — CID 56771613

IUPAC3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESO=C1CCCN1CCCn1c(=S)[nH]c2ccsc2c1=O
InChIInChI=1S/C13H15N3O2S2/c17-10-3-1-5-15(10)6-2-7-16-12(18)11-9(4-8-20-11)14-13(16)19/h4,8H,1-3,5-7H2,(H,14,19)
InChIKeyUPIVQHJWHAFKHS-UHFFFAOYSA-N
MW309.42 g/mol
LogP2.13
Rot. Bonds4

About 3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one

3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 56771613) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
PubChem CID56771613
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Name3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESO=C1CCCN1CCCn1c(=S)[nH]c2ccsc2c1=O
InChIInChI=1S/C13H15N3O2S2/c17-10-3-1-5-15(10)6-2-7-16-12(18)11-9(4-8-20-11)14-13(16)19/h4,8H,1-3,5-7H2,(H,14,19)
InChIKeyUPIVQHJWHAFKHS-UHFFFAOYSA-N
XLogP2.13
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 52.13
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-pentyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 43525578
3-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 5192175
N-cyclohexyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4279255
3-[(2-methylcyclohexyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 55013547
2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[3,2-d]pyrimidin-4-one
CID 63825689
ethyl 4-[3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxylate
CID 3676869
3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 62058531
2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one
CID 63246577
1-[4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 6616193
3-[(2-methylthiolan-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 80724298
N-[(4-methylphenyl)methyl]-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4603395
3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 106005983

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (CID 56771613) is 3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is O=C1CCCN1CCCn1c(=S)[nH]c2ccsc2c1=O.
What is the InChIKey of 3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is UPIVQHJWHAFKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c17-10-3-1-5-15(10)6-2-7-16-12(18)11-9(4-8-20-11)14-13(16)19/h4,8H,1-3,5-7H2,(H,14,19).
What are the key properties of 3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 309.42 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 56771613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).