methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate

C40H33N5O5S2 — CID 146635181

IUPACmethyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cc(-c3nccs3)cnc1OC1CC1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C40H33N5O5S2/c1-49-40(46)34-24-42-37(44(25-27-11-5-2-6-12-27)26-28-13-7-3-8-14-28)36-32(34)22-35(45(36)52(47,48)31-15-9-4-10-16-31)33-21-29(39-41-19-20-51-39)23-43-38(33)50-30-17-18-30/h2-16,19-24,30H,17-18,25-26H2,1H3
InChIKeyFLGSGSYMIKQULZ-UHFFFAOYSA-N
MW727.87 g/mol
LogP7.99
Rot. Bonds12

About methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate

methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146635181) has the molecular formula C40H33N5O5S2 and a molecular weight of 727.87 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146635181
Molecular FormulaC40H33N5O5S2
Molecular Weight727.87 g/mol
Exact Mass727.19
IUPAC Namemethyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cc(-c3nccs3)cnc1OC1CC1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C40H33N5O5S2/c1-49-40(46)34-24-42-37(44(25-27-11-5-2-6-12-27)26-28-13-7-3-8-14-28)36-32(34)22-35(45(36)52(47,48)31-15-9-4-10-16-31)33-21-29(39-41-19-20-51-39)23-43-38(33)50-30-17-18-30/h2-16,19-24,30H,17-18,25-26H2,1H3
InChIKeyFLGSGSYMIKQULZ-UHFFFAOYSA-N
XLogP7.99
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.87
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146635181) is methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cc(-c3nccs3)cnc1OC1CC1)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is FLGSGSYMIKQULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33N5O5S2/c1-49-40(46)34-24-42-37(44(25-27-11-5-2-6-12-27)26-28-13-7-3-8-14-28)36-32(34)22-35(45(36)52(47,48)31-15-9-4-10-16-31)33-21-29(39-41-19-20-51-39)23-43-38(33)50-30-17-18-30/h2-16,19-24,30H,17-18,25-26H2,1H3.
What are the key properties of methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 727.87 g/mol, XLogP of 7.99, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146635181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).