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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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).