2-methyl-7-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C23H21N7O2S2 — CID 55737649

IUPAC2-methyl-7-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nn2c(=O)cc(CSc3nc4nn(-c5ccccc5)c(=O)c-4c4n3CCCCC4)nc2s1
InChIInChI=1S/C23H21N7O2S2/c1-14-26-30-18(31)12-15(24-23(30)34-14)13-33-22-25-20-19(17-10-6-3-7-11-28(17)22)21(32)29(27-20)16-8-4-2-5-9-16/h2,4-5,8-9,12H,3,6-7,10-11,13H2,1H3
InChIKeyBBGGRGIBAFIWJQ-UHFFFAOYSA-N
MW491.60 g/mol
LogP3.33
Rot. Bonds4

About 2-methyl-7-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-methyl-7-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 55737649) has the molecular formula C23H21N7O2S2 and a molecular weight of 491.60 g/mol. Its IUPAC name is 2-methyl-7-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-methyl-7-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID55737649
Molecular FormulaC23H21N7O2S2
Molecular Weight491.60 g/mol
Exact Mass491.12
IUPAC Name2-methyl-7-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nn2c(=O)cc(CSc3nc4nn(-c5ccccc5)c(=O)c-4c4n3CCCCC4)nc2s1
InChIInChI=1S/C23H21N7O2S2/c1-14-26-30-18(31)12-15(24-23(30)34-14)13-33-22-25-20-19(17-10-6-3-7-11-28(17)22)21(32)29(27-20)16-8-4-2-5-9-16/h2,4-5,8-9,12H,3,6-7,10-11,13H2,1H3
InChIKeyBBGGRGIBAFIWJQ-UHFFFAOYSA-N
XLogP3.33
TPSA99.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-methyl-7-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-methyl-7-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 55737649) is 2-methyl-7-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-methyl-7-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-methyl-7-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1nn2c(=O)cc(CSc3nc4nn(-c5ccccc5)c(=O)c-4c4n3CCCCC4)nc2s1.
What is the InChIKey of 2-methyl-7-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is BBGGRGIBAFIWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O2S2/c1-14-26-30-18(31)12-15(24-23(30)34-14)13-33-22-25-20-19(17-10-6-3-7-11-28(17)22)21(32)29(27-20)16-8-4-2-5-9-16/h2,4-5,8-9,12H,3,6-7,10-11,13H2,1H3.
What are the key properties of 2-methyl-7-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-methyl-7-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 491.60 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 55737649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).