4-[2-[8-[(5-chlorothiophen-3-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methylbenzoic acid

C25H22ClN3O3S — CID 56598109

IUPAC4-[2-[8-[(5-chlorothiophen-3-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methylbenzoic acid
SMILESCc1cc(CC(=O)N2CCc3c(n(Cc4csc(Cl)c4)c4ncccc34)C2)ccc1C(=O)O
InChIInChI=1S/C25H22ClN3O3S/c1-15-9-16(4-5-18(15)25(31)32)11-23(30)28-8-6-19-20-3-2-7-27-24(20)29(21(19)13-28)12-17-10-22(26)33-14-17/h2-5,7,9-10,14H,6,8,11-13H2,1H3,(H,31,32)
InChIKeySXZOHQHVPHQMFK-UHFFFAOYSA-N
MW479.99 g/mol
LogP4.93
Rot. Bonds5

About 4-[2-[8-[(5-chlorothiophen-3-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methylbenzoic acid

4-[2-[8-[(5-chlorothiophen-3-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methylbenzoic acid (PubChem CID 56598109) has the molecular formula C25H22ClN3O3S and a molecular weight of 479.99 g/mol. Its IUPAC name is 4-[2-[8-[(5-chlorothiophen-3-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-[8-[(5-chlorothiophen-3-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methylbenzoic acid
PubChem CID56598109
Molecular FormulaC25H22ClN3O3S
Molecular Weight479.99 g/mol
Exact Mass479.11
IUPAC Name4-[2-[8-[(5-chlorothiophen-3-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methylbenzoic acid
SMILESCc1cc(CC(=O)N2CCc3c(n(Cc4csc(Cl)c4)c4ncccc34)C2)ccc1C(=O)O
InChIInChI=1S/C25H22ClN3O3S/c1-15-9-16(4-5-18(15)25(31)32)11-23(30)28-8-6-19-20-3-2-7-27-24(20)29(21(19)13-28)12-17-10-22(26)33-14-17/h2-5,7,9-10,14H,6,8,11-13H2,1H3,(H,31,32)
InChIKeySXZOHQHVPHQMFK-UHFFFAOYSA-N
XLogP4.93
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-[8-[(5-chlorothiophen-3-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methylbenzoic acid with MolForge

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Related Compounds

6-[8-[(5-Chlorothiophen-2-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2,2-dimethyl-6-oxohexanoic acid
CID 89522831
4-[2-(3-Chlorothiophen-2-yl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid
CID 133081641
5-ethyl-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]thiophene-2-carboxylic acid
CID 146559590
3-[(4-Chloro-2-fluoro-benzoyl)-isopropyl-amino]-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 24936268
5-[[4-[1-[(5-Chlorothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid
CID 10128065
2-Chloro-4-[2-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid
CID 66587952
2-fluoro-4-[6-[5-(hydroxymethyl)thiophen-3-yl]imidazo[1,2-a]pyridin-2-yl]-N,N-dimethylbenzamide
CID 66623867
3-(2-Carbamoyl-5-imidazo[1,2-a]pyridin-3-ylthiophen-3-yl)-2-(trifluoromethyl)benzoic acid
CID 67429891
4-[2-[8-[(3-Chloro-4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methylbenzoic acid
CID 89522860
5-[2-[8-[(3-Fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]thiophene-2-carboxylic acid
CID 89522899
4-[2-[8-[(3-Fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-3-methylbenzoic acid
CID 89523009
4-[2-[8-[(3,4-Difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methylbenzoic acid
CID 89523076

Frequently Asked Questions

What is the IUPAC name of 4-[2-[8-[(5-chlorothiophen-3-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methylbenzoic acid?
The IUPAC name of 4-[2-[8-[(5-chlorothiophen-3-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methylbenzoic acid (CID 56598109) is 4-[2-[8-[(5-chlorothiophen-3-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[2-[8-[(5-chlorothiophen-3-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[2-[8-[(5-chlorothiophen-3-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methylbenzoic acid is Cc1cc(CC(=O)N2CCc3c(n(Cc4csc(Cl)c4)c4ncccc34)C2)ccc1C(=O)O.
What is the InChIKey of 4-[2-[8-[(5-chlorothiophen-3-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methylbenzoic acid?
The InChIKey is SXZOHQHVPHQMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3S/c1-15-9-16(4-5-18(15)25(31)32)11-23(30)28-8-6-19-20-3-2-7-27-24(20)29(21(19)13-28)12-17-10-22(26)33-14-17/h2-5,7,9-10,14H,6,8,11-13H2,1H3,(H,31,32).
What are the key properties of 4-[2-[8-[(5-chlorothiophen-3-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methylbenzoic acid?
4-[2-[8-[(5-chlorothiophen-3-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methylbenzoic acid has a molecular weight of 479.99 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[8-[(5-chlorothiophen-3-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methylbenzoic acid is sourced from PubChem (CID 56598109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).