2-(2-pyrrolidin-1-ylethylsulfanyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one

C12H17N3OS2 — CID 136684106

IUPAC2-(2-pyrrolidin-1-ylethylsulfanyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCCN2CCCC2)nc2c1CSC2
InChIInChI=1S/C12H17N3OS2/c16-11-9-7-17-8-10(9)13-12(14-11)18-6-5-15-3-1-2-4-15/h1-8H2,(H,13,14,16)
InChIKeyVJIHRYQRPVKTAZ-UHFFFAOYSA-N
MW283.42 g/mol
LogP1.70
Rot. Bonds4

About 2-(2-pyrrolidin-1-ylethylsulfanyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one

2-(2-pyrrolidin-1-ylethylsulfanyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one (PubChem CID 136684106) has the molecular formula C12H17N3OS2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 2-(2-pyrrolidin-1-ylethylsulfanyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-pyrrolidin-1-ylethylsulfanyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
PubChem CID136684106
Molecular FormulaC12H17N3OS2
Molecular Weight283.42 g/mol
Exact Mass283.08
IUPAC Name2-(2-pyrrolidin-1-ylethylsulfanyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCCN2CCCC2)nc2c1CSC2
InChIInChI=1S/C12H17N3OS2/c16-11-9-7-17-8-10(9)13-12(14-11)18-6-5-15-3-1-2-4-15/h1-8H2,(H,13,14,16)
InChIKeyVJIHRYQRPVKTAZ-UHFFFAOYSA-N
XLogP1.70
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136685455
2-(2-methylpropylsulfanyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136683960
2-[(2-chlorophenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136683788
2-[2-(4-ethylphenoxy)ethylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136684019
3-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136684025
2-[(3-chlorophenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136683810
2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 136683862
2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 136683997
4-propyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one
CID 136685059
2-[(3-methoxyphenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136684088
2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 29460942
N-(5-chloro-2-methylphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 136683850

Frequently Asked Questions

What is the IUPAC name of 2-(2-pyrrolidin-1-ylethylsulfanyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(2-pyrrolidin-1-ylethylsulfanyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one (CID 136684106) is 2-(2-pyrrolidin-1-ylethylsulfanyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-pyrrolidin-1-ylethylsulfanyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-pyrrolidin-1-ylethylsulfanyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one is O=c1[nH]c(SCCN2CCCC2)nc2c1CSC2.
What is the InChIKey of 2-(2-pyrrolidin-1-ylethylsulfanyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
The InChIKey is VJIHRYQRPVKTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS2/c16-11-9-7-17-8-10(9)13-12(14-11)18-6-5-15-3-1-2-4-15/h1-8H2,(H,13,14,16).
What are the key properties of 2-(2-pyrrolidin-1-ylethylsulfanyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
2-(2-pyrrolidin-1-ylethylsulfanyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one has a molecular weight of 283.42 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyrrolidin-1-ylethylsulfanyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136684106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).