5-(4-methoxyphenyl)-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one

C16H14N2O2S — CID 754503

IUPAC5-(4-methoxyphenyl)-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one
SMILESCOc1ccc(-c2cc3nc4n(c(=O)c3s2)CCC4)cc1
InChIInChI=1S/C16H14N2O2S/c1-20-11-6-4-10(5-7-11)13-9-12-15(21-13)16(19)18-8-2-3-14(18)17-12/h4-7,9H,2-3,8H2,1H3
InChIKeyQZZLKYIXAJGCOH-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.08
Rot. Bonds2

About 5-(4-methoxyphenyl)-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one

5-(4-methoxyphenyl)-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one (PubChem CID 754503) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one
PubChem CID754503
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name5-(4-methoxyphenyl)-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one
SMILESCOc1ccc(-c2cc3nc4n(c(=O)c3s2)CCC4)cc1
InChIInChI=1S/C16H14N2O2S/c1-20-11-6-4-10(5-7-11)13-9-12-15(21-13)16(19)18-8-2-3-14(18)17-12/h4-7,9H,2-3,8H2,1H3
InChIKeyQZZLKYIXAJGCOH-UHFFFAOYSA-N
XLogP3.08
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-methoxyphenyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 135421655
2-(4-methoxyphenyl)-6,7,8,9-tetrahydrothieno[3',2':4,5]pyrimido[1,2-a]azepin-11(5H)-one
CID 951414
5-(4-Methoxy-phenyl)-3-propyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 709188
3-Allyl-5-(4-methoxy-phenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 709192
3-Amino-6-(4-methoxyphenyl)-2-methylthieno[3,2-d]pyrimidin-4-one
CID 900061
3-benzyl-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 2077545
2-(chloromethyl)-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4(1H)-one
CID 135417169
3-(4-Methoxyphenyl)-7-phenylthieno[3,2-d]pyrimidin-4(3H)-one
CID 78320170
7-(2-Methoxyphenyl)-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 78322063
2-(isopropylamino)-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 136299420
3-(4-methoxyphenyl)-2-methyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
CID 690933
3-(2-Methoxy-phenyl)-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 1082771

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one?
The IUPAC name of 5-(4-methoxyphenyl)-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one (CID 754503) is 5-(4-methoxyphenyl)-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one?
The canonical SMILES for 5-(4-methoxyphenyl)-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one is COc1ccc(-c2cc3nc4n(c(=O)c3s2)CCC4)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one?
The InChIKey is QZZLKYIXAJGCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-20-11-6-4-10(5-7-11)13-9-12-15(21-13)16(19)18-8-2-3-14(18)17-12/h4-7,9H,2-3,8H2,1H3.
What are the key properties of 5-(4-methoxyphenyl)-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one?
5-(4-methoxyphenyl)-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one has a molecular weight of 298.37 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one is sourced from PubChem (CID 754503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).