2-[1-[4-(dimethylamino)phenyl]tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one

C18H17N5OS — CID 2809803

IUPAC2-[1-[4-(dimethylamino)phenyl]tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one
SMILESCN(C)c1ccc(-n2nnnc2SC2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C18H17N5OS/c1-22(2)13-7-9-14(10-8-13)23-18(19-20-21-23)25-16-11-12-5-3-4-6-15(12)17(16)24/h3-10,16H,11H2,1-2H3
InChIKeyGINHACGNEGUGIX-UHFFFAOYSA-N
MW351.44 g/mol
LogP2.63
Rot. Bonds4

About 2-[1-[4-(dimethylamino)phenyl]tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one

2-[1-[4-(dimethylamino)phenyl]tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one (PubChem CID 2809803) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is 2-[1-[4-(dimethylamino)phenyl]tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[1-[4-(dimethylamino)phenyl]tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one
PubChem CID2809803
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name2-[1-[4-(dimethylamino)phenyl]tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one
SMILESCN(C)c1ccc(-n2nnnc2SC2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C18H17N5OS/c1-22(2)13-7-9-14(10-8-13)23-18(19-20-21-23)25-16-11-12-5-3-4-6-15(12)17(16)24/h3-10,16H,11H2,1-2H3
InChIKeyGINHACGNEGUGIX-UHFFFAOYSA-N
XLogP2.63
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-Phenyl-2-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 692687
4-{5-[(2-methylbenzyl)thio]-1H-tetrazol-1-yl}benzamide
CID 797522
1-(4-Fluorophenyl)-4-(1-naphthalen-1-yltetrazol-5-yl)sulfanylbutan-1-one
CID 2295273
2-{4-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]butyl}-2,3-dihydro-1H-isoindole-1,3-dione
CID 2383570
1-(4-Fluorophenyl)-4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylbutan-1-one
CID 4879689
2-[(1-mesityl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]-1-indanone
CID 2810452
Tetrazole, 1-phenyl-5-(4-fluorobenzoylmethylthio)-
CID 579442
1-(4-Fluorophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 2383388
(1S,5R)-1-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one
CID 127040904
(2S)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one
CID 177375597
(2S)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one
CID 177375598
(2S)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one
CID 177375599

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(dimethylamino)phenyl]tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one?
The IUPAC name of 2-[1-[4-(dimethylamino)phenyl]tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one (CID 2809803) is 2-[1-[4-(dimethylamino)phenyl]tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[1-[4-(dimethylamino)phenyl]tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[1-[4-(dimethylamino)phenyl]tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one is CN(C)c1ccc(-n2nnnc2SC2Cc3ccccc3C2=O)cc1.
What is the InChIKey of 2-[1-[4-(dimethylamino)phenyl]tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one?
The InChIKey is GINHACGNEGUGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS/c1-22(2)13-7-9-14(10-8-13)23-18(19-20-21-23)25-16-11-12-5-3-4-6-15(12)17(16)24/h3-10,16H,11H2,1-2H3.
What are the key properties of 2-[1-[4-(dimethylamino)phenyl]tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one?
2-[1-[4-(dimethylamino)phenyl]tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one has a molecular weight of 351.44 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(dimethylamino)phenyl]tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 2809803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).