methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(1,3-thiazol-2-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate

C37H29N5O4S2 — CID 146635203

IUPACmethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(1,3-thiazol-2-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cc(-c3nccs3)ccn1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C37H29N5O4S2/c1-46-37(43)31-23-40-35(41(24-26-11-5-2-6-12-26)25-27-13-7-3-8-14-27)34-30(31)22-33(42(34)48(44,45)29-15-9-4-10-16-29)32-21-28(17-18-38-32)36-39-19-20-47-36/h2-23H,24-25H2,1H3
InChIKeyJEXHEYSSKDJCGB-UHFFFAOYSA-N
MW671.80 g/mol
LogP7.45
Rot. Bonds10

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

methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(1,3-thiazol-2-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146635203) has the molecular formula C37H29N5O4S2 and a molecular weight of 671.80 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(1,3-thiazol-2-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(1,3-thiazol-2-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146635203
Molecular FormulaC37H29N5O4S2
Molecular Weight671.80 g/mol
Exact Mass671.17
IUPAC Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(1,3-thiazol-2-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cc(-c3nccs3)ccn1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C37H29N5O4S2/c1-46-37(43)31-23-40-35(41(24-26-11-5-2-6-12-26)25-27-13-7-3-8-14-27)34-30(31)22-33(42(34)48(44,45)29-15-9-4-10-16-29)32-21-28(17-18-38-32)36-39-19-20-47-36/h2-23H,24-25H2,1H3
InChIKeyJEXHEYSSKDJCGB-UHFFFAOYSA-N
XLogP7.45
TPSA107.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.80
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(1,3-thiazol-2-yl)-2-pyridinyl]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-[4-(1,3-thiazol-2-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(1,3-thiazol-2-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146635203) is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(1,3-thiazol-2-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(1,3-thiazol-2-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(1,3-thiazol-2-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cc(-c3nccs3)ccn1)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(1,3-thiazol-2-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is JEXHEYSSKDJCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N5O4S2/c1-46-37(43)31-23-40-35(41(24-26-11-5-2-6-12-26)25-27-13-7-3-8-14-27)34-30(31)22-33(42(34)48(44,45)29-15-9-4-10-16-29)32-21-28(17-18-38-32)36-39-19-20-47-36/h2-23H,24-25H2,1H3.
What are the key properties of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(1,3-thiazol-2-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(1,3-thiazol-2-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 671.80 g/mol, XLogP of 7.45, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(1,3-thiazol-2-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146635203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).