methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate

C38H34N4O6S2 — CID 146634349

IUPACmethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1ccccc1N1CCCS1(=O)=O)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C38H34N4O6S2/c1-48-38(43)33-25-39-37(40(26-28-14-5-2-6-15-28)27-29-16-7-3-8-17-29)36-32(33)24-35(42(36)50(46,47)30-18-9-4-10-19-30)31-20-11-12-21-34(31)41-22-13-23-49(41,44)45/h2-12,14-21,24-25H,13,22-23,26-27H2,1H3
InChIKeyIPXGKKHPTNYQEW-UHFFFAOYSA-N
MW706.85 g/mol
LogP6.47
Rot. Bonds10

About methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate

methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146634349) has the molecular formula C38H34N4O6S2 and a molecular weight of 706.85 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146634349
Molecular FormulaC38H34N4O6S2
Molecular Weight706.85 g/mol
Exact Mass706.19
IUPAC Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1ccccc1N1CCCS1(=O)=O)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C38H34N4O6S2/c1-48-38(43)33-25-39-37(40(26-28-14-5-2-6-15-28)27-29-16-7-3-8-17-29)36-32(33)24-35(42(36)50(46,47)30-18-9-4-10-19-30)31-20-11-12-21-34(31)41-22-13-23-49(41,44)45/h2-12,14-21,24-25H,13,22-23,26-27H2,1H3
InChIKeyIPXGKKHPTNYQEW-UHFFFAOYSA-N
XLogP6.47
TPSA118.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.85
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146634349) is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1ccccc1N1CCCS1(=O)=O)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is IPXGKKHPTNYQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4O6S2/c1-48-38(43)33-25-39-37(40(26-28-14-5-2-6-15-28)27-29-16-7-3-8-17-29)36-32(33)24-35(42(36)50(46,47)30-18-9-4-10-19-30)31-20-11-12-21-34(31)41-22-13-23-49(41,44)45/h2-12,14-21,24-25H,13,22-23,26-27H2,1H3.
What are the key properties of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 706.85 g/mol, XLogP of 6.47, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146634349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).