4-[(4,7-dimethyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]-2-methylbenzoic acid

C18H16N4O3S — CID 155660670

IUPAC4-[(4,7-dimethyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]-2-methylbenzoic acid
SMILESCc1nc2c(s1)c1cnn(Cc3ccc(C(=O)O)c(C)c3)c(=O)c1n2C
InChIInChI=1S/C18H16N4O3S/c1-9-6-11(4-5-12(9)18(24)25)8-22-17(23)14-13(7-19-22)15-16(21(14)3)20-10(2)26-15/h4-7H,8H2,1-3H3,(H,24,25)
InChIKeyHNQYYVRACJMYPK-UHFFFAOYSA-N
MW368.42 g/mol
LogP2.71
Rot. Bonds3

About 4-[(4,7-dimethyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]-2-methylbenzoic acid

4-[(4,7-dimethyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]-2-methylbenzoic acid (PubChem CID 155660670) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 4-[(4,7-dimethyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(4,7-dimethyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]-2-methylbenzoic acid
PubChem CID155660670
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name4-[(4,7-dimethyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]-2-methylbenzoic acid
SMILESCc1nc2c(s1)c1cnn(Cc3ccc(C(=O)O)c(C)c3)c(=O)c1n2C
InChIInChI=1S/C18H16N4O3S/c1-9-6-11(4-5-12(9)18(24)25)8-22-17(23)14-13(7-19-22)15-16(21(14)3)20-10(2)26-15/h4-7H,8H2,1-3H3,(H,24,25)
InChIKeyHNQYYVRACJMYPK-UHFFFAOYSA-N
XLogP2.71
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(4,7-dimethyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]-2-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,7-dimethyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]-2-methylbenzoic acid?
The IUPAC name of 4-[(4,7-dimethyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]-2-methylbenzoic acid (CID 155660670) is 4-[(4,7-dimethyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(4,7-dimethyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[(4,7-dimethyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]-2-methylbenzoic acid is Cc1nc2c(s1)c1cnn(Cc3ccc(C(=O)O)c(C)c3)c(=O)c1n2C.
What is the InChIKey of 4-[(4,7-dimethyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]-2-methylbenzoic acid?
The InChIKey is HNQYYVRACJMYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-9-6-11(4-5-12(9)18(24)25)8-22-17(23)14-13(7-19-22)15-16(21(14)3)20-10(2)26-15/h4-7H,8H2,1-3H3,(H,24,25).
What are the key properties of 4-[(4,7-dimethyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]-2-methylbenzoic acid?
4-[(4,7-dimethyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]-2-methylbenzoic acid has a molecular weight of 368.42 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,7-dimethyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]-2-methylbenzoic acid is sourced from PubChem (CID 155660670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).