2-(4-chloro-12-cyclopropyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetic acid

C13H10ClN3O3S — CID 169149998

IUPAC2-(4-chloro-12-cyclopropyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetic acid
SMILESO=C(O)Cn1nc(C2CC2)n2c(cc3cc(Cl)sc32)c1=O
InChIInChI=1S/C13H10ClN3O3S/c14-9-4-7-3-8-12(20)16(5-10(18)19)15-11(6-1-2-6)17(8)13(7)21-9/h3-4,6H,1-2,5H2,(H,18,19)
InChIKeyVMUUPMIXCCNKBI-UHFFFAOYSA-N
MW323.76 g/mol
LogP2.33
Rot. Bonds3

About 2-(4-chloro-12-cyclopropyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetic acid

2-(4-chloro-12-cyclopropyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetic acid (PubChem CID 169149998) has the molecular formula C13H10ClN3O3S and a molecular weight of 323.76 g/mol. Its IUPAC name is 2-(4-chloro-12-cyclopropyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-12-cyclopropyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetic acid
PubChem CID169149998
Molecular FormulaC13H10ClN3O3S
Molecular Weight323.76 g/mol
Exact Mass323.01
IUPAC Name2-(4-chloro-12-cyclopropyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetic acid
SMILESO=C(O)Cn1nc(C2CC2)n2c(cc3cc(Cl)sc32)c1=O
InChIInChI=1S/C13H10ClN3O3S/c14-9-4-7-3-8-12(20)16(5-10(18)19)15-11(6-1-2-6)17(8)13(7)21-9/h3-4,6H,1-2,5H2,(H,18,19)
InChIKeyVMUUPMIXCCNKBI-UHFFFAOYSA-N
XLogP2.33
TPSA76.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-chloro-12-cyclopropyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-12-cyclopropyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetic acid?
The IUPAC name of 2-(4-chloro-12-cyclopropyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetic acid (CID 169149998) is 2-(4-chloro-12-cyclopropyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetic acid.
What is the SMILES notation for 2-(4-chloro-12-cyclopropyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetic acid?
The canonical SMILES for 2-(4-chloro-12-cyclopropyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetic acid is O=C(O)Cn1nc(C2CC2)n2c(cc3cc(Cl)sc32)c1=O.
What is the InChIKey of 2-(4-chloro-12-cyclopropyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetic acid?
The InChIKey is VMUUPMIXCCNKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O3S/c14-9-4-7-3-8-12(20)16(5-10(18)19)15-11(6-1-2-6)17(8)13(7)21-9/h3-4,6H,1-2,5H2,(H,18,19).
What are the key properties of 2-(4-chloro-12-cyclopropyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetic acid?
2-(4-chloro-12-cyclopropyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetic acid has a molecular weight of 323.76 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-12-cyclopropyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetic acid is sourced from PubChem (CID 169149998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).