2-(1,2,3,4-tetrahydronaphthalene-2-carbonyloxy)ethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,6,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylate

C29H29ClFNO8S2 — CID 10304827

IUPAC2-(1,2,3,4-tetrahydronaphthalene-2-carbonyloxy)ethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,6,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylate
SMILESCC1=C(C(=O)OCCOC(=O)C2CCc3ccccc3C2)C(c2c(F)cccc2Cl)C2=C(CS(=O)(=O)CCS2(=O)=O)N1
InChIInChI=1S/C29H29ClFNO8S2/c1-17-24(29(34)40-12-11-39-28(33)20-10-9-18-5-2-3-6-19(18)15-20)26(25-21(30)7-4-8-22(25)31)27-23(32-17)16-41(35,36)13-14-42(27,37)38/h2-8,20,26,32H,9-16H2,1H3
InChIKeyYAZHLIZETONMCI-UHFFFAOYSA-N
MW638.14 g/mol
LogP3.39
Rot. Bonds6

About 2-(1,2,3,4-tetrahydronaphthalene-2-carbonyloxy)ethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,6,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylate

2-(1,2,3,4-tetrahydronaphthalene-2-carbonyloxy)ethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,6,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylate (PubChem CID 10304827) has the molecular formula C29H29ClFNO8S2 and a molecular weight of 638.14 g/mol. Its IUPAC name is 2-(1,2,3,4-tetrahydronaphthalene-2-carbonyloxy)ethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,6,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylate.

Molecular Properties

Compound Name2-(1,2,3,4-tetrahydronaphthalene-2-carbonyloxy)ethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,6,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylate
PubChem CID10304827
Molecular FormulaC29H29ClFNO8S2
Molecular Weight638.14 g/mol
Exact Mass637.10
IUPAC Name2-(1,2,3,4-tetrahydronaphthalene-2-carbonyloxy)ethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,6,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylate
SMILESCC1=C(C(=O)OCCOC(=O)C2CCc3ccccc3C2)C(c2c(F)cccc2Cl)C2=C(CS(=O)(=O)CCS2(=O)=O)N1
InChIInChI=1S/C29H29ClFNO8S2/c1-17-24(29(34)40-12-11-39-28(33)20-10-9-18-5-2-3-6-19(18)15-20)26(25-21(30)7-4-8-22(25)31)27-23(32-17)16-41(35,36)13-14-42(27,37)38/h2-8,20,26,32H,9-16H2,1H3
InChIKeyYAZHLIZETONMCI-UHFFFAOYSA-N
XLogP3.39
TPSA132.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.14
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(1,2,3,4-tetrahydronaphthalene-2-carbonyloxy)ethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,6,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4-tetrahydronaphthalene-2-carbonyloxy)ethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,6,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylate?
The IUPAC name of 2-(1,2,3,4-tetrahydronaphthalene-2-carbonyloxy)ethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,6,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylate (CID 10304827) is 2-(1,2,3,4-tetrahydronaphthalene-2-carbonyloxy)ethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,6,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylate.
What is the SMILES notation for 2-(1,2,3,4-tetrahydronaphthalene-2-carbonyloxy)ethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,6,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylate?
The canonical SMILES for 2-(1,2,3,4-tetrahydronaphthalene-2-carbonyloxy)ethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,6,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylate is CC1=C(C(=O)OCCOC(=O)C2CCc3ccccc3C2)C(c2c(F)cccc2Cl)C2=C(CS(=O)(=O)CCS2(=O)=O)N1.
What is the InChIKey of 2-(1,2,3,4-tetrahydronaphthalene-2-carbonyloxy)ethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,6,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylate?
The InChIKey is YAZHLIZETONMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFNO8S2/c1-17-24(29(34)40-12-11-39-28(33)20-10-9-18-5-2-3-6-19(18)15-20)26(25-21(30)7-4-8-22(25)31)27-23(32-17)16-41(35,36)13-14-42(27,37)38/h2-8,20,26,32H,9-16H2,1H3.
What are the key properties of 2-(1,2,3,4-tetrahydronaphthalene-2-carbonyloxy)ethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,6,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylate?
2-(1,2,3,4-tetrahydronaphthalene-2-carbonyloxy)ethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,6,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylate has a molecular weight of 638.14 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4-tetrahydronaphthalene-2-carbonyloxy)ethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,6,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylate is sourced from PubChem (CID 10304827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).