2-[acetyl(methyl)amino]ethyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

C30H31N5O5S2 — CID 172528756

IUPAC2-[acetyl(methyl)amino]ethyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCC(=O)N(C)CCOC(=O)c1cc2ccc(CN)nc2n1Cc1cc(NS(=O)(=O)Cc2ccsc2)cc2ccccc12
InChIInChI=1S/C30H31N5O5S2/c1-20(36)34(2)10-11-40-30(37)28-15-23-7-8-25(16-31)32-29(23)35(28)17-24-14-26(13-22-5-3-4-6-27(22)24)33-42(38,39)19-21-9-12-41-18-21/h3-9,12-15,18,33H,10-11,16-17,19,31H2,1-2H3
InChIKeySCSSYUUITDQYBE-UHFFFAOYSA-N
MW605.74 g/mol
LogP4.34
Rot. Bonds11

About 2-[acetyl(methyl)amino]ethyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

2-[acetyl(methyl)amino]ethyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 172528756) has the molecular formula C30H31N5O5S2 and a molecular weight of 605.74 g/mol. Its IUPAC name is 2-[acetyl(methyl)amino]ethyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Name2-[acetyl(methyl)amino]ethyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID172528756
Molecular FormulaC30H31N5O5S2
Molecular Weight605.74 g/mol
Exact Mass605.18
IUPAC Name2-[acetyl(methyl)amino]ethyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCC(=O)N(C)CCOC(=O)c1cc2ccc(CN)nc2n1Cc1cc(NS(=O)(=O)Cc2ccsc2)cc2ccccc12
InChIInChI=1S/C30H31N5O5S2/c1-20(36)34(2)10-11-40-30(37)28-15-23-7-8-25(16-31)32-29(23)35(28)17-24-14-26(13-22-5-3-4-6-27(22)24)33-42(38,39)19-21-9-12-41-18-21/h3-9,12-15,18,33H,10-11,16-17,19,31H2,1-2H3
InChIKeySCSSYUUITDQYBE-UHFFFAOYSA-N
XLogP4.34
TPSA136.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.74
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(methyl)amino]ethyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of 2-[acetyl(methyl)amino]ethyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 172528756) is 2-[acetyl(methyl)amino]ethyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for 2-[acetyl(methyl)amino]ethyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for 2-[acetyl(methyl)amino]ethyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is CC(=O)N(C)CCOC(=O)c1cc2ccc(CN)nc2n1Cc1cc(NS(=O)(=O)Cc2ccsc2)cc2ccccc12.
What is the InChIKey of 2-[acetyl(methyl)amino]ethyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is SCSSYUUITDQYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O5S2/c1-20(36)34(2)10-11-40-30(37)28-15-23-7-8-25(16-31)32-29(23)35(28)17-24-14-26(13-22-5-3-4-6-27(22)24)33-42(38,39)19-21-9-12-41-18-21/h3-9,12-15,18,33H,10-11,16-17,19,31H2,1-2H3.
What are the key properties of 2-[acetyl(methyl)amino]ethyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
2-[acetyl(methyl)amino]ethyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 605.74 g/mol, XLogP of 4.34, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(methyl)amino]ethyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 172528756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).