N-(2-benzylsulfonylethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiophene-2-carboxamide

C22H21N3O3S2 — CID 147362035

IUPACN-(2-benzylsulfonylethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiophene-2-carboxamide
SMILESO=C(NCCS(=O)(=O)Cc1ccccc1)c1sccc1Cc1ccnc2[nH]ccc12
InChIInChI=1S/C22H21N3O3S2/c26-22(25-11-13-30(27,28)15-16-4-2-1-3-5-16)20-18(8-12-29-20)14-17-6-9-23-21-19(17)7-10-24-21/h1-10,12H,11,13-15H2,(H,23,24)(H,25,26)
InChIKeyDHLLTPOUCZWMJY-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.56
Rot. Bonds8

About N-(2-benzylsulfonylethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiophene-2-carboxamide

N-(2-benzylsulfonylethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiophene-2-carboxamide (PubChem CID 147362035) has the molecular formula C22H21N3O3S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-(2-benzylsulfonylethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-benzylsulfonylethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiophene-2-carboxamide
PubChem CID147362035
Molecular FormulaC22H21N3O3S2
Molecular Weight439.56 g/mol
Exact Mass439.10
IUPAC NameN-(2-benzylsulfonylethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiophene-2-carboxamide
SMILESO=C(NCCS(=O)(=O)Cc1ccccc1)c1sccc1Cc1ccnc2[nH]ccc12
InChIInChI=1S/C22H21N3O3S2/c26-22(25-11-13-30(27,28)15-16-4-2-1-3-5-16)20-18(8-12-29-20)14-17-6-9-23-21-19(17)7-10-24-21/h1-10,12H,11,13-15H2,(H,23,24)(H,25,26)
InChIKeyDHLLTPOUCZWMJY-UHFFFAOYSA-N
XLogP3.56
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-morpholin-4-ylethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiophene-2-carboxamide
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N-(4-phenylbutyl)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxamide
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N-(2-benzylsulfonylethyl)-2-ethoxybenzamide
CID 47029439
N-propyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide
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N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)quinoline-2-carboxamide
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N-(1-hydroxy-3-phenylpropan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfonylethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of N-(2-benzylsulfonylethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiophene-2-carboxamide (CID 147362035) is N-(2-benzylsulfonylethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(2-benzylsulfonylethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for N-(2-benzylsulfonylethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiophene-2-carboxamide is O=C(NCCS(=O)(=O)Cc1ccccc1)c1sccc1Cc1ccnc2[nH]ccc12.
What is the InChIKey of N-(2-benzylsulfonylethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiophene-2-carboxamide?
The InChIKey is DHLLTPOUCZWMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S2/c26-22(25-11-13-30(27,28)15-16-4-2-1-3-5-16)20-18(8-12-29-20)14-17-6-9-23-21-19(17)7-10-24-21/h1-10,12H,11,13-15H2,(H,23,24)(H,25,26).
What are the key properties of N-(2-benzylsulfonylethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiophene-2-carboxamide?
N-(2-benzylsulfonylethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiophene-2-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfonylethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 147362035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).