2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C20H19N5O2S3 — CID 41094256

IUPAC2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2nnc(NC[C@H]3CCCO3)s2)nc2sc(-c3ccccc3)cc12
InChIInChI=1S/C20H19N5O2S3/c26-17-14-9-15(12-5-2-1-3-6-12)29-18(14)23-16(22-17)11-28-20-25-24-19(30-20)21-10-13-7-4-8-27-13/h1-3,5-6,9,13H,4,7-8,10-11H2,(H,21,24)(H,22,23,26)/t13-/m1/s1
InChIKeyKBNGOEJXKREKIB-CYBMUJFWSA-N
MW457.61 g/mol
LogP4.39
Rot. Bonds7

About 2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 41094256) has the molecular formula C20H19N5O2S3 and a molecular weight of 457.61 g/mol. Its IUPAC name is 2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID41094256
Molecular FormulaC20H19N5O2S3
Molecular Weight457.61 g/mol
Exact Mass457.07
IUPAC Name2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2nnc(NC[C@H]3CCCO3)s2)nc2sc(-c3ccccc3)cc12
InChIInChI=1S/C20H19N5O2S3/c26-17-14-9-15(12-5-2-1-3-6-12)29-18(14)23-16(22-17)11-28-20-25-24-19(30-20)21-10-13-7-4-8-27-13/h1-3,5-6,9,13H,4,7-8,10-11H2,(H,21,24)(H,22,23,26)/t13-/m1/s1
InChIKeyKBNGOEJXKREKIB-CYBMUJFWSA-N
XLogP4.39
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.61
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 41213938
5,6-dimethyl-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 9350369
2-[[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 30264144
5-[(2-methylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 46670484
2-[(1S)-1-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135569572
2-[4-oxo-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]quinazolin-3-yl]acetonitrile
CID 9478223
5-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 45100222
N-(oxolan-2-ylmethyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 46540448
N-(oxolan-2-ylmethyl)-6-phenylthieno[2,3-d]pyrimidin-4-amine
CID 2952887
2-[4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 24622945
3-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 51303613
5-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 51091077

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 41094256) is 2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(CSc2nnc(NC[C@H]3CCCO3)s2)nc2sc(-c3ccccc3)cc12.
What is the InChIKey of 2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KBNGOEJXKREKIB-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19N5O2S3/c26-17-14-9-15(12-5-2-1-3-6-12)29-18(14)23-16(22-17)11-28-20-25-24-19(30-20)21-10-13-7-4-8-27-13/h1-3,5-6,9,13H,4,7-8,10-11H2,(H,21,24)(H,22,23,26)/t13-/m1/s1.
What are the key properties of 2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 457.61 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 41094256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).