2-(4-methoxy-13-thia-10,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,11,14-hexaen-11-yl)acetic acid

C15H12N2O3S — CID 79371620

IUPAC2-(4-methoxy-13-thia-10,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,11,14-hexaen-11-yl)acetic acid
SMILESCOc1ccc2c(c1)-c1nc3scc(CC(=O)O)n3c1C2
InChIInChI=1S/C15H12N2O3S/c1-20-10-3-2-8-4-12-14(11(8)6-10)16-15-17(12)9(7-21-15)5-13(18)19/h2-3,6-7H,4-5H2,1H3,(H,18,19)
InChIKeyITRLMFIHTSGGSJ-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.60
Rot. Bonds3

About 2-(4-methoxy-13-thia-10,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,11,14-hexaen-11-yl)acetic acid

2-(4-methoxy-13-thia-10,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,11,14-hexaen-11-yl)acetic acid (PubChem CID 79371620) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-(4-methoxy-13-thia-10,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,11,14-hexaen-11-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methoxy-13-thia-10,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,11,14-hexaen-11-yl)acetic acid
PubChem CID79371620
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name2-(4-methoxy-13-thia-10,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,11,14-hexaen-11-yl)acetic acid
SMILESCOc1ccc2c(c1)-c1nc3scc(CC(=O)O)n3c1C2
InChIInChI=1S/C15H12N2O3S/c1-20-10-3-2-8-4-12-14(11(8)6-10)16-15-17(12)9(7-21-15)5-13(18)19/h2-3,6-7H,4-5H2,1H3,(H,18,19)
InChIKeyITRLMFIHTSGGSJ-UHFFFAOYSA-N
XLogP2.60
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-methoxy-13-thia-10,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,11,14-hexaen-11-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(13-thia-10,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaen-11-yl)butanoic acid
CID 80656370
2-(7-methoxy-1-methyl-3,4-dihydronaphthalen-2-yl)acetic acid
CID 19048915
2-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]acetic acid
CID 21439993
4-methoxy-13-methyl-14-thia-11,12,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),3,5,12,15-hexaene
CID 107646500
5-fluoro-11-methyl-13-thia-10,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,11,14-hexaene
CID 116532607
2-[3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 28806166
6-(2,5-dimethoxyphenyl)-3-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198905
3-(2,5-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylic acid
CID 3571662
2-[3-(2,5-dimethoxyphenyl)pyrazin-2-yl]acetic acid
CID 82488923
2-[5-(2,5-dimethoxyphenyl)-1H-pyrazol-4-yl]acetic acid
CID 82302593
3-(2,5-dimethoxyphenyl)-6-methylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39199016
2-[2-[4-(3-methoxyphenoxy)phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20991322

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-13-thia-10,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,11,14-hexaen-11-yl)acetic acid?
The IUPAC name of 2-(4-methoxy-13-thia-10,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,11,14-hexaen-11-yl)acetic acid (CID 79371620) is 2-(4-methoxy-13-thia-10,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,11,14-hexaen-11-yl)acetic acid.
What is the SMILES notation for 2-(4-methoxy-13-thia-10,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,11,14-hexaen-11-yl)acetic acid?
The canonical SMILES for 2-(4-methoxy-13-thia-10,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,11,14-hexaen-11-yl)acetic acid is COc1ccc2c(c1)-c1nc3scc(CC(=O)O)n3c1C2.
What is the InChIKey of 2-(4-methoxy-13-thia-10,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,11,14-hexaen-11-yl)acetic acid?
The InChIKey is ITRLMFIHTSGGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-20-10-3-2-8-4-12-14(11(8)6-10)16-15-17(12)9(7-21-15)5-13(18)19/h2-3,6-7H,4-5H2,1H3,(H,18,19).
What are the key properties of 2-(4-methoxy-13-thia-10,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,11,14-hexaen-11-yl)acetic acid?
2-(4-methoxy-13-thia-10,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,11,14-hexaen-11-yl)acetic acid has a molecular weight of 300.34 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-13-thia-10,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,11,14-hexaen-11-yl)acetic acid is sourced from PubChem (CID 79371620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).