5,6-dimethyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one

C17H17N5OS4 — CID 35859244

IUPAC5,6-dimethyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSc3nnc(NCCc4cccs4)s3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H17N5OS4/c1-9-10(2)26-15-13(9)14(23)19-12(20-15)8-25-17-22-21-16(27-17)18-6-5-11-4-3-7-24-11/h3-4,7H,5-6,8H2,1-2H3,(H,18,21)(H,19,20,23)
InChIKeyNIEMZLFAFCIKBF-UHFFFAOYSA-N
MW435.63 g/mol
LogP4.46
Rot. Bonds7

About 5,6-dimethyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 35859244) has the molecular formula C17H17N5OS4 and a molecular weight of 435.63 g/mol. Its IUPAC name is 5,6-dimethyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID35859244
Molecular FormulaC17H17N5OS4
Molecular Weight435.63 g/mol
Exact Mass435.03
IUPAC Name5,6-dimethyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSc3nnc(NCCc4cccs4)s3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H17N5OS4/c1-9-10(2)26-15-13(9)14(23)19-12(20-15)8-25-17-22-21-16(27-17)18-6-5-11-4-3-7-24-11/h3-4,7H,5-6,8H2,1-2H3,(H,18,21)(H,19,20,23)
InChIKeyNIEMZLFAFCIKBF-UHFFFAOYSA-N
XLogP4.46
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.63
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5,6-dimethyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2429322
5,6-dimethyl-2-(2-thiophen-2-ylethylamino)-3H-thieno[2,3-d]pyrimidin-4-one
CID 155808823
2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 24522207
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
5-[(3-methylphenyl)methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine
CID 16576791
5,6-dimethyl-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7589447
5-(2-methylsulfonylethylsulfanyl)-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine
CID 47130653
2-[(3-hydroxyphenyl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 104590614
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7826447
2-[(2-fluorophenyl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 16571571
6-chloro-7-methyl-4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 46664711
3-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol
CID 47130725

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 35859244) is 5,6-dimethyl-2-[[5-(2-thiophen-2-ylethylamino)-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-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CSc3nnc(NCCc4cccs4)s3)[nH]c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is NIEMZLFAFCIKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS4/c1-9-10(2)26-15-13(9)14(23)19-12(20-15)8-25-17-22-21-16(27-17)18-6-5-11-4-3-7-24-11/h3-4,7H,5-6,8H2,1-2H3,(H,18,21)(H,19,20,23).
What are the key properties of 5,6-dimethyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 435.63 g/mol, XLogP of 4.46, 7 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-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 35859244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).