2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

C20H12F3N5O3S2 — CID 166435396

IUPAC2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2nnc(Nc3ccc(OC(F)(F)F)cc3)s2)nc2c1oc1ccccc12
InChIInChI=1S/C20H12F3N5O3S2/c21-20(22,23)31-11-7-5-10(6-8-11)24-18-27-28-19(33-18)32-9-14-25-15-12-3-1-2-4-13(12)30-16(15)17(29)26-14/h1-8H,9H2,(H,24,27)(H,25,26,29)
InChIKeySXXZFYYRBLYKOH-UHFFFAOYSA-N
MW491.48 g/mol
LogP5.46
Rot. Bonds6

About 2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 166435396) has the molecular formula C20H12F3N5O3S2 and a molecular weight of 491.48 g/mol. Its IUPAC name is 2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID166435396
Molecular FormulaC20H12F3N5O3S2
Molecular Weight491.48 g/mol
Exact Mass491.03
IUPAC Name2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2nnc(Nc3ccc(OC(F)(F)F)cc3)s2)nc2c1oc1ccccc12
InChIInChI=1S/C20H12F3N5O3S2/c21-20(22,23)31-11-7-5-10(6-8-11)24-18-27-28-19(33-18)32-9-14-25-15-12-3-1-2-4-13(12)30-16(15)17(29)26-14/h1-8H,9H2,(H,24,27)(H,25,26,29)
InChIKeySXXZFYYRBLYKOH-UHFFFAOYSA-N
XLogP5.46
TPSA105.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.48
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(4-chlorophenyl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135734987
2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 7571659
2-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 137315545
2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 5025983
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-chloro-3H-quinazolin-4-one
CID 135568722
1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 3401912
N-cyclopropyl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7561654
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-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]pentan-1-ol
CID 60613869
2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 137279490
methyl 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135408010
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135432043

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 166435396) is 2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is O=c1[nH]c(CSc2nnc(Nc3ccc(OC(F)(F)F)cc3)s2)nc2c1oc1ccccc12.
What is the InChIKey of 2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is SXXZFYYRBLYKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N5O3S2/c21-20(22,23)31-11-7-5-10(6-8-11)24-18-27-28-19(33-18)32-9-14-25-15-12-3-1-2-4-13(12)30-16(15)17(29)26-14/h1-8H,9H2,(H,24,27)(H,25,26,29).
What are the key properties of 2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 491.48 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 166435396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).