ethyl 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate

C25H23ClN2O5S2 — CID 59744316

IUPACethyl 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate
SMILESCCOC(=O)C1CCc2c(sc3nc(CN4C(=O)CSC4=O)c(Cl)c(-c4ccc(OC)cc4)c23)C1
InChIInChI=1S/C25H23ClN2O5S2/c1-3-33-24(30)14-6-9-16-18(10-14)35-23-21(16)20(13-4-7-15(32-2)8-5-13)22(26)17(27-23)11-28-19(29)12-34-25(28)31/h4-5,7-8,14H,3,6,9-12H2,1-2H3
InChIKeyAWAUNJVOEOPIJX-UHFFFAOYSA-N
MW531.06 g/mol
LogP5.49
Rot. Bonds6

About ethyl 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate

ethyl 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate (PubChem CID 59744316) has the molecular formula C25H23ClN2O5S2 and a molecular weight of 531.06 g/mol. Its IUPAC name is ethyl 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate
PubChem CID59744316
Molecular FormulaC25H23ClN2O5S2
Molecular Weight531.06 g/mol
Exact Mass530.07
IUPAC Nameethyl 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate
SMILESCCOC(=O)C1CCc2c(sc3nc(CN4C(=O)CSC4=O)c(Cl)c(-c4ccc(OC)cc4)c23)C1
InChIInChI=1S/C25H23ClN2O5S2/c1-3-33-24(30)14-6-9-16-18(10-14)35-23-21(16)20(13-4-7-15(32-2)8-5-13)22(26)17(27-23)11-28-19(29)12-34-25(28)31/h4-5,7-8,14H,3,6,9-12H2,1-2H3
InChIKeyAWAUNJVOEOPIJX-UHFFFAOYSA-N
XLogP5.49
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.06
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate?
The IUPAC name of ethyl 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate (CID 59744316) is ethyl 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate.
What is the SMILES notation for ethyl 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate?
The canonical SMILES for ethyl 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate is CCOC(=O)C1CCc2c(sc3nc(CN4C(=O)CSC4=O)c(Cl)c(-c4ccc(OC)cc4)c23)C1.
What is the InChIKey of ethyl 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate?
The InChIKey is AWAUNJVOEOPIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O5S2/c1-3-33-24(30)14-6-9-16-18(10-14)35-23-21(16)20(13-4-7-15(32-2)8-5-13)22(26)17(27-23)11-28-19(29)12-34-25(28)31/h4-5,7-8,14H,3,6,9-12H2,1-2H3.
What are the key properties of ethyl 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate?
ethyl 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate has a molecular weight of 531.06 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate is sourced from PubChem (CID 59744316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).