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

C17H14FN5OS3 — CID 24522207

IUPAC2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSc3nnc(Nc4ccc(F)cc4)s3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H14FN5OS3/c1-8-9(2)26-15-13(8)14(24)20-12(21-15)7-25-17-23-22-16(27-17)19-11-5-3-10(18)4-6-11/h3-6H,7H2,1-2H3,(H,19,22)(H,20,21,24)
InChIKeyHRZMAJHWJAUTLO-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.63
Rot. Bonds5

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

2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 24522207) has the molecular formula C17H14FN5OS3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID24522207
Molecular FormulaC17H14FN5OS3
Molecular Weight419.53 g/mol
Exact Mass419.03
IUPAC Name2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSc3nnc(Nc4ccc(F)cc4)s3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H14FN5OS3/c1-8-9(2)26-15-13(8)14(24)20-12(21-15)7-25-17-23-22-16(27-17)19-11-5-3-10(18)4-6-11/h3-6H,7H2,1-2H3,(H,19,22)(H,20,21,24)
InChIKeyHRZMAJHWJAUTLO-UHFFFAOYSA-N
XLogP4.63
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 35859244
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3873811
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-[(2-fluorophenyl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 16571571
2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 5025983
5-(4-fluorophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 24519647
5,6-dimethyl-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7589447
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-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 3280675
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 24522771
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 41433057

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 24522207) is 2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CSc3nnc(Nc4ccc(F)cc4)s3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is HRZMAJHWJAUTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5OS3/c1-8-9(2)26-15-13(8)14(24)20-12(21-15)7-25-17-23-22-16(27-17)19-11-5-3-10(18)4-6-11/h3-6H,7H2,1-2H3,(H,19,22)(H,20,21,24).
What are the key properties of 2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 419.53 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24522207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).