4-(1-thiophen-2-ylsulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl)benzonitrile

C18H13N3O2S2 — CID 175996107

IUPAC4-(1-thiophen-2-ylsulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl)benzonitrile
SMILESN#Cc1ccc(-c2cncc3c2CCN3S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C18H13N3O2S2/c19-10-13-3-5-14(6-4-13)16-11-20-12-17-15(16)7-8-21(17)25(22,23)18-2-1-9-24-18/h1-6,9,11-12H,7-8H2
InChIKeyXHSSIFZGVILSBW-UHFFFAOYSA-N
MW367.46 g/mol
LogP3.43
Rot. Bonds3

About 4-(1-thiophen-2-ylsulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl)benzonitrile

4-(1-thiophen-2-ylsulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl)benzonitrile (PubChem CID 175996107) has the molecular formula C18H13N3O2S2 and a molecular weight of 367.46 g/mol. Its IUPAC name is 4-(1-thiophen-2-ylsulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl)benzonitrile.

Molecular Properties

Compound Name4-(1-thiophen-2-ylsulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl)benzonitrile
PubChem CID175996107
Molecular FormulaC18H13N3O2S2
Molecular Weight367.46 g/mol
Exact Mass367.04
IUPAC Name4-(1-thiophen-2-ylsulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl)benzonitrile
SMILESN#Cc1ccc(-c2cncc3c2CCN3S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C18H13N3O2S2/c19-10-13-3-5-14(6-4-13)16-11-20-12-17-15(16)7-8-21(17)25(22,23)18-2-1-9-24-18/h1-6,9,11-12H,7-8H2
InChIKeyXHSSIFZGVILSBW-UHFFFAOYSA-N
XLogP3.43
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(4-cyanophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996140
4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996083
4-[1-(2,2-dimethylpropanoyl)-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 176882129
4-[[4-(5-chloro-1-benzofuran-2-yl)-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]sulfonyl]benzonitrile
CID 175996118
4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile
CID 175995856
4-[1-(3-methylbenzoyl)-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996061
4-[1-[3-(trifluoromethyl)benzoyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996091
4-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996069
4-[4-(4-methylphenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
CID 175996016
4-[1-[2-(4-bromophenyl)acetyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996054
4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
CID 175995954
4-[1-[2-(4-fluorophenyl)acetyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996067

Frequently Asked Questions

What is the IUPAC name of 4-(1-thiophen-2-ylsulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl)benzonitrile?
The IUPAC name of 4-(1-thiophen-2-ylsulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl)benzonitrile (CID 175996107) is 4-(1-thiophen-2-ylsulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl)benzonitrile.
What is the SMILES notation for 4-(1-thiophen-2-ylsulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl)benzonitrile?
The canonical SMILES for 4-(1-thiophen-2-ylsulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl)benzonitrile is N#Cc1ccc(-c2cncc3c2CCN3S(=O)(=O)c2cccs2)cc1.
What is the InChIKey of 4-(1-thiophen-2-ylsulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl)benzonitrile?
The InChIKey is XHSSIFZGVILSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2S2/c19-10-13-3-5-14(6-4-13)16-11-20-12-17-15(16)7-8-21(17)25(22,23)18-2-1-9-24-18/h1-6,9,11-12H,7-8H2.
What are the key properties of 4-(1-thiophen-2-ylsulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl)benzonitrile?
4-(1-thiophen-2-ylsulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl)benzonitrile has a molecular weight of 367.46 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-thiophen-2-ylsulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl)benzonitrile is sourced from PubChem (CID 175996107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).