2-[12-[methyl(propyl)amino]-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]acetic acid

C14H16N4O3S — CID 168823742

IUPAC2-[12-[methyl(propyl)amino]-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]acetic acid
SMILESCCCN(C)c1nn(CC(=O)O)c(=O)c2cc3sccc3n12
InChIInChI=1S/C14H16N4O3S/c1-3-5-16(2)14-15-17(8-12(19)20)13(21)10-7-11-9(18(10)14)4-6-22-11/h4,6-7H,3,5,8H2,1-2H3,(H,19,20)
InChIKeyQSPJUYDOIACTHR-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.64
Rot. Bonds5

About 2-[12-[methyl(propyl)amino]-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]acetic acid

2-[12-[methyl(propyl)amino]-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]acetic acid (PubChem CID 168823742) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-[12-[methyl(propyl)amino]-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]acetic acid.

Molecular Properties

Compound Name2-[12-[methyl(propyl)amino]-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]acetic acid
PubChem CID168823742
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name2-[12-[methyl(propyl)amino]-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]acetic acid
SMILESCCCN(C)c1nn(CC(=O)O)c(=O)c2cc3sccc3n12
InChIInChI=1S/C14H16N4O3S/c1-3-5-16(2)14-15-17(8-12(19)20)13(21)10-7-11-9(18(10)14)4-6-22-11/h4,6-7H,3,5,8H2,1-2H3,(H,19,20)
InChIKeyQSPJUYDOIACTHR-UHFFFAOYSA-N
XLogP1.64
TPSA79.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[12-[methyl(propyl)amino]-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]acetic acid with MolForge

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Related Compounds

methyl 2-[12-[2-methoxyethyl(methyl)amino]-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]acetate
CID 168823737
N-[2-(diethylamino)ethyl]-N-ethyl-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 95797318
methyl 2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetate
CID 126469240
2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(3-methylbutyl)acetamide
CID 20884310
10-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
CID 20884375
2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide
CID 16669411
N,N-diethyl-4-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide
CID 6620189
N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 20884350
2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-pyridin-4-ylacetamide
CID 16669755
3-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide
CID 16671929
2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 20884249
N-[(4-chlorophenyl)methyl]-2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 20884297

Frequently Asked Questions

What is the IUPAC name of 2-[12-[methyl(propyl)amino]-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]acetic acid?
The IUPAC name of 2-[12-[methyl(propyl)amino]-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]acetic acid (CID 168823742) is 2-[12-[methyl(propyl)amino]-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]acetic acid.
What is the SMILES notation for 2-[12-[methyl(propyl)amino]-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]acetic acid?
The canonical SMILES for 2-[12-[methyl(propyl)amino]-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]acetic acid is CCCN(C)c1nn(CC(=O)O)c(=O)c2cc3sccc3n12.
What is the InChIKey of 2-[12-[methyl(propyl)amino]-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]acetic acid?
The InChIKey is QSPJUYDOIACTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-3-5-16(2)14-15-17(8-12(19)20)13(21)10-7-11-9(18(10)14)4-6-22-11/h4,6-7H,3,5,8H2,1-2H3,(H,19,20).
What are the key properties of 2-[12-[methyl(propyl)amino]-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]acetic acid?
2-[12-[methyl(propyl)amino]-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]acetic acid has a molecular weight of 320.37 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-[methyl(propyl)amino]-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]acetic acid is sourced from PubChem (CID 168823742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).