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

C22H17N5O2S3 — CID 5025983

IUPAC2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(Nc2nnc(SCc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)s2)cc1
InChIInChI=1S/C22H17N5O2S3/c1-29-15-9-7-14(8-10-15)23-21-26-27-22(32-21)31-12-17-24-19(28)18-16(11-30-20(18)25-17)13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,23,26)(H,24,25,28)
InChIKeyDINBQPQAZUFYOX-UHFFFAOYSA-N
MW479.61 g/mol
LogP5.55
Rot. Bonds7

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

2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 5025983) has the molecular formula C22H17N5O2S3 and a molecular weight of 479.61 g/mol. Its IUPAC name is 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID5025983
Molecular FormulaC22H17N5O2S3
Molecular Weight479.61 g/mol
Exact Mass479.05
IUPAC Name2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(Nc2nnc(SCc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)s2)cc1
InChIInChI=1S/C22H17N5O2S3/c1-29-15-9-7-14(8-10-15)23-21-26-27-22(32-21)31-12-17-24-19(28)18-16(11-30-20(18)25-17)13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,23,26)(H,24,25,28)
InChIKeyDINBQPQAZUFYOX-UHFFFAOYSA-N
XLogP5.55
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 41433057
2-[(4-methoxyanilino)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 11842406
2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 4531135
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-(4-fluorophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 24519647
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-(2-chlorophenyl)-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 40743352
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 24681456
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2429322
2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 40630922
(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate
CID 8866259
5-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8875362

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 5025983) is 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(Nc2nnc(SCc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)s2)cc1.
What is the InChIKey of 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is DINBQPQAZUFYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2S3/c1-29-15-9-7-14(8-10-15)23-21-26-27-22(32-21)31-12-17-24-19(28)18-16(11-30-20(18)25-17)13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,23,26)(H,24,25,28).
What are the key properties of 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 479.61 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 5025983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).