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

C21H16N6O2S2 — CID 4531135

IUPAC2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-n2nnnc2SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1
InChIInChI=1S/C21H16N6O2S2/c1-29-15-9-7-14(8-10-15)27-21(24-25-26-27)31-12-17-22-19(28)18-16(11-30-20(18)23-17)13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,22,23,28)
InChIKeyXUOYPIRFUHRKMT-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.93
Rot. Bonds6

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

2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 4531135) has the molecular formula C21H16N6O2S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID4531135
Molecular FormulaC21H16N6O2S2
Molecular Weight448.53 g/mol
Exact Mass448.08
IUPAC Name2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-n2nnnc2SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1
InChIInChI=1S/C21H16N6O2S2/c1-29-15-9-7-14(8-10-15)27-21(24-25-26-27)31-12-17-22-19(28)18-16(11-30-20(18)23-17)13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,22,23,28)
InChIKeyXUOYPIRFUHRKMT-UHFFFAOYSA-N
XLogP3.93
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 35965595
2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 5025983
10-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 3257788
2-[(4-methoxyanilino)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 11842406
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
5,6-dimethyl-2-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2615757
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 41433057
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 41224387
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 112782014
2-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2610196
2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46687624
5-(2-chlorophenyl)-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 40743352

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 4531135) is 2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(-n2nnnc2SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1.
What is the InChIKey of 2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is XUOYPIRFUHRKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O2S2/c1-29-15-9-7-14(8-10-15)27-21(24-25-26-27)31-12-17-22-19(28)18-16(11-30-20(18)23-17)13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,22,23,28).
What are the key properties of 2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 448.53 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4531135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).