methyl 3-[2-(1-methyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)ethylsulfamoyl]thiophene-2-carboxylate

C16H17N3O5S2 — CID 121193277

IUPACmethyl 3-[2-(1-methyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)ethylsulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)NCCn1ccc2ccn(C)c2c1=O
InChIInChI=1S/C16H17N3O5S2/c1-18-7-3-11-4-8-19(15(20)13(11)18)9-6-17-26(22,23)12-5-10-25-14(12)16(21)24-2/h3-5,7-8,10,17H,6,9H2,1-2H3
InChIKeyGHNRLCCUTNSPCH-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.17
Rot. Bonds6

About methyl 3-[2-(1-methyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)ethylsulfamoyl]thiophene-2-carboxylate

methyl 3-[2-(1-methyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)ethylsulfamoyl]thiophene-2-carboxylate (PubChem CID 121193277) has the molecular formula C16H17N3O5S2 and a molecular weight of 395.46 g/mol. Its IUPAC name is methyl 3-[2-(1-methyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)ethylsulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(1-methyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)ethylsulfamoyl]thiophene-2-carboxylate
PubChem CID121193277
Molecular FormulaC16H17N3O5S2
Molecular Weight395.46 g/mol
Exact Mass395.06
IUPAC Namemethyl 3-[2-(1-methyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)ethylsulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)NCCn1ccc2ccn(C)c2c1=O
InChIInChI=1S/C16H17N3O5S2/c1-18-7-3-11-4-8-19(15(20)13(11)18)9-6-17-26(22,23)12-5-10-25-14(12)16(21)24-2/h3-5,7-8,10,17H,6,9H2,1-2H3
InChIKeyGHNRLCCUTNSPCH-UHFFFAOYSA-N
XLogP1.17
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(1-methyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)ethylsulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-(1-methyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)ethylsulfamoyl]thiophene-2-carboxylate (CID 121193277) is methyl 3-[2-(1-methyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)ethylsulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-(1-methyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)ethylsulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-(1-methyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)ethylsulfamoyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)NCCn1ccc2ccn(C)c2c1=O.
What is the InChIKey of methyl 3-[2-(1-methyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)ethylsulfamoyl]thiophene-2-carboxylate?
The InChIKey is GHNRLCCUTNSPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S2/c1-18-7-3-11-4-8-19(15(20)13(11)18)9-6-17-26(22,23)12-5-10-25-14(12)16(21)24-2/h3-5,7-8,10,17H,6,9H2,1-2H3.
What are the key properties of methyl 3-[2-(1-methyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)ethylsulfamoyl]thiophene-2-carboxylate?
methyl 3-[2-(1-methyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)ethylsulfamoyl]thiophene-2-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(1-methyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)ethylsulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 121193277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).