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

C16H19N5O2S3 — CID 9350369

IUPAC5,6-dimethyl-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSc3nnc(NC[C@H]4CCCO4)s3)[nH]c(=O)c2c1C
InChIInChI=1S/C16H19N5O2S3/c1-8-9(2)25-14-12(8)13(22)18-11(19-14)7-24-16-21-20-15(26-16)17-6-10-4-3-5-23-10/h10H,3-7H2,1-2H3,(H,17,20)(H,18,19,22)/t10-/m1/s1
InChIKeyDITIXFPKKCMTED-SNVBAGLBSA-N
MW409.56 g/mol
LogP3.34
Rot. Bonds6

About 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

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 (PubChem CID 9350369) has the molecular formula C16H19N5O2S3 and a molecular weight of 409.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,6-dimethyl-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID9350369
Molecular FormulaC16H19N5O2S3
Molecular Weight409.56 g/mol
Exact Mass409.07
IUPAC Name5,6-dimethyl-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSc3nnc(NC[C@H]4CCCO4)s3)[nH]c(=O)c2c1C
InChIInChI=1S/C16H19N5O2S3/c1-8-9(2)25-14-12(8)13(22)18-11(19-14)7-24-16-21-20-15(26-16)17-6-10-4-3-5-23-10/h10H,3-7H2,1-2H3,(H,17,20)(H,18,19,22)/t10-/m1/s1
InChIKeyDITIXFPKKCMTED-SNVBAGLBSA-N
XLogP3.34
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1sc2nc(CSc3nnc(NC[C@H]4CCCO4)s3)[nH]c(=O)c2c1C.
What is the InChIKey of 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?
The InChIKey is DITIXFPKKCMTED-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H19N5O2S3/c1-8-9(2)25-14-12(8)13(22)18-11(19-14)7-24-16-21-20-15(26-16)17-6-10-4-3-5-23-10/h10H,3-7H2,1-2H3,(H,17,20)(H,18,19,22)/t10-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 409.56 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 9350369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).