2-(1-benzylpyrrolo[3,2-c]pyridin-4-yl)sulfanyl-N-butyl-N-methylacetamide

C21H25N3OS — CID 50838714

IUPAC2-(1-benzylpyrrolo[3,2-c]pyridin-4-yl)sulfanyl-N-butyl-N-methylacetamide
SMILESCCCCN(C)C(=O)CSc1nccc2c1ccn2Cc1ccccc1
InChIInChI=1S/C21H25N3OS/c1-3-4-13-23(2)20(25)16-26-21-18-11-14-24(19(18)10-12-22-21)15-17-8-6-5-7-9-17/h5-12,14H,3-4,13,15-16H2,1-2H3
InChIKeyLDHRDBWMIQUNOW-UHFFFAOYSA-N
MW367.52 g/mol
LogP4.44
Rot. Bonds8

About 2-(1-benzylpyrrolo[3,2-c]pyridin-4-yl)sulfanyl-N-butyl-N-methylacetamide

2-(1-benzylpyrrolo[3,2-c]pyridin-4-yl)sulfanyl-N-butyl-N-methylacetamide (PubChem CID 50838714) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 2-(1-benzylpyrrolo[3,2-c]pyridin-4-yl)sulfanyl-N-butyl-N-methylacetamide.

Molecular Properties

Compound Name2-(1-benzylpyrrolo[3,2-c]pyridin-4-yl)sulfanyl-N-butyl-N-methylacetamide
PubChem CID50838714
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name2-(1-benzylpyrrolo[3,2-c]pyridin-4-yl)sulfanyl-N-butyl-N-methylacetamide
SMILESCCCCN(C)C(=O)CSc1nccc2c1ccn2Cc1ccccc1
InChIInChI=1S/C21H25N3OS/c1-3-4-13-23(2)20(25)16-26-21-18-11-14-24(19(18)10-12-22-21)15-17-8-6-5-7-9-17/h5-12,14H,3-4,13,15-16H2,1-2H3
InChIKeyLDHRDBWMIQUNOW-UHFFFAOYSA-N
XLogP4.44
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-4-methylsulfanylpyrrolo[3,2-c]pyridine
CID 154386319
N-butyl-N-methyl-2-pyrimidin-2-ylsulfanylacetamide
CID 39073762
N-benzyl-N'-butyl-N'-methylpropanediamide
CID 108945252
2-isoquinolin-1-ylsulfanyl-N-methyl-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 71968549
2-[benzyl(methyl)amino]-N-butyl-N-methylpyrimidine-4-carboxamide
CID 109305016
2-(4-benzylsulfanylpyrrolo[3,2-c]pyridin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 50840299
4-[benzyl(methyl)amino]-N-butyl-N-methylpyridine-2-carboxamide
CID 109211042
1-benzyl-2-[2-[[butyl(methyl)sulfamoyl]amino]ethyl]imidazole
CID 86931195
N-butyl-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 9341372
2-[(3-amino-2-pyridinyl)sulfanyl]-N-ethyl-N-methylacetamide
CID 43309761
2-(1-benzylimidazol-2-yl)-N,N-dimethylacetamide
CID 54563123
N-butyl-N-methyl-2-(2-phenylbenzimidazol-1-yl)acetamide
CID 17000570

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpyrrolo[3,2-c]pyridin-4-yl)sulfanyl-N-butyl-N-methylacetamide?
The IUPAC name of 2-(1-benzylpyrrolo[3,2-c]pyridin-4-yl)sulfanyl-N-butyl-N-methylacetamide (CID 50838714) is 2-(1-benzylpyrrolo[3,2-c]pyridin-4-yl)sulfanyl-N-butyl-N-methylacetamide.
What is the SMILES notation for 2-(1-benzylpyrrolo[3,2-c]pyridin-4-yl)sulfanyl-N-butyl-N-methylacetamide?
The canonical SMILES for 2-(1-benzylpyrrolo[3,2-c]pyridin-4-yl)sulfanyl-N-butyl-N-methylacetamide is CCCCN(C)C(=O)CSc1nccc2c1ccn2Cc1ccccc1.
What is the InChIKey of 2-(1-benzylpyrrolo[3,2-c]pyridin-4-yl)sulfanyl-N-butyl-N-methylacetamide?
The InChIKey is LDHRDBWMIQUNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-3-4-13-23(2)20(25)16-26-21-18-11-14-24(19(18)10-12-22-21)15-17-8-6-5-7-9-17/h5-12,14H,3-4,13,15-16H2,1-2H3.
What are the key properties of 2-(1-benzylpyrrolo[3,2-c]pyridin-4-yl)sulfanyl-N-butyl-N-methylacetamide?
2-(1-benzylpyrrolo[3,2-c]pyridin-4-yl)sulfanyl-N-butyl-N-methylacetamide has a molecular weight of 367.52 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpyrrolo[3,2-c]pyridin-4-yl)sulfanyl-N-butyl-N-methylacetamide is sourced from PubChem (CID 50838714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).