5-phenylsulfanyl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiophene-2-sulfonamide

C18H15N3O2S3 — CID 58087012

IUPAC5-phenylsulfanyl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiophene-2-sulfonamide
SMILESO=S(=O)(NCc1c[nH]c2ncccc12)c1ccc(Sc2ccccc2)s1
InChIInChI=1S/C18H15N3O2S3/c22-26(23,21-12-13-11-20-18-15(13)7-4-10-19-18)17-9-8-16(25-17)24-14-5-2-1-3-6-14/h1-11,21H,12H2,(H,19,20)
InChIKeyBVIGSGCUQRKAHE-UHFFFAOYSA-N
MW401.54 g/mol
LogP4.25
Rot. Bonds6

About 5-phenylsulfanyl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiophene-2-sulfonamide

5-phenylsulfanyl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiophene-2-sulfonamide (PubChem CID 58087012) has the molecular formula C18H15N3O2S3 and a molecular weight of 401.54 g/mol. Its IUPAC name is 5-phenylsulfanyl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-phenylsulfanyl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiophene-2-sulfonamide
PubChem CID58087012
Molecular FormulaC18H15N3O2S3
Molecular Weight401.54 g/mol
Exact Mass401.03
IUPAC Name5-phenylsulfanyl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiophene-2-sulfonamide
SMILESO=S(=O)(NCc1c[nH]c2ncccc12)c1ccc(Sc2ccccc2)s1
InChIInChI=1S/C18H15N3O2S3/c22-26(23,21-12-13-11-20-18-15(13)7-4-10-19-18)17-9-8-16(25-17)24-14-5-2-1-3-6-14/h1-11,21H,12H2,(H,19,20)
InChIKeyBVIGSGCUQRKAHE-UHFFFAOYSA-N
XLogP4.25
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-methoxyphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiophene-2-sulfonamide
CID 58086295
N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]benzenesulfonamide
CID 53144795
4-(3-aminophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzenesulfonamide
CID 58086906
N-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)ethanesulfonamide
CID 114174786
3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine
CID 12037446
(2S)-2-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)ethanol
CID 107862127
N-[(5-amino-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 79531355
2-bromo-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]benzenesulfonamide
CID 53144800
N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)piperidin-1-amine
CID 83007539
1-methyl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)cyclopentan-1-amine
CID 66413706
N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1-thiophen-2-ylpropan-2-amine
CID 66416209
2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyridine-3-carboxylic acid
CID 69265593

Frequently Asked Questions

What is the IUPAC name of 5-phenylsulfanyl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiophene-2-sulfonamide?
The IUPAC name of 5-phenylsulfanyl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiophene-2-sulfonamide (CID 58087012) is 5-phenylsulfanyl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-phenylsulfanyl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiophene-2-sulfonamide?
The canonical SMILES for 5-phenylsulfanyl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiophene-2-sulfonamide is O=S(=O)(NCc1c[nH]c2ncccc12)c1ccc(Sc2ccccc2)s1.
What is the InChIKey of 5-phenylsulfanyl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiophene-2-sulfonamide?
The InChIKey is BVIGSGCUQRKAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S3/c22-26(23,21-12-13-11-20-18-15(13)7-4-10-19-18)17-9-8-16(25-17)24-14-5-2-1-3-6-14/h1-11,21H,12H2,(H,19,20).
What are the key properties of 5-phenylsulfanyl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiophene-2-sulfonamide?
5-phenylsulfanyl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiophene-2-sulfonamide has a molecular weight of 401.54 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylsulfanyl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 58087012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).