4-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

C22H20N4O3S — CID 2632756

IUPAC4-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESCCOc1ccccc1-n1nnnc1SCc1cc(=O)oc2cc3c(cc12)CCC3
InChIInChI=1S/C22H20N4O3S/c1-2-28-19-9-4-3-8-18(19)26-22(23-24-25-26)30-13-16-12-21(27)29-20-11-15-7-5-6-14(15)10-17(16)20/h3-4,8-12H,2,5-7,13H2,1H3
InChIKeyHDYUGIOGOUPQGJ-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.95
Rot. Bonds6

About 4-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

4-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (PubChem CID 2632756) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 4-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

Molecular Properties

Compound Name4-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
PubChem CID2632756
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name4-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESCCOc1ccccc1-n1nnnc1SCc1cc(=O)oc2cc3c(cc12)CCC3
InChIInChI=1S/C22H20N4O3S/c1-2-28-19-9-4-3-8-18(19)26-22(23-24-25-26)30-13-16-12-21(27)29-20-11-15-7-5-6-14(15)10-17(16)20/h3-4,8-12H,2,5-7,13H2,1H3
InChIKeyHDYUGIOGOUPQGJ-UHFFFAOYSA-N
XLogP3.95
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 26650942
4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 2464510
4-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 36987537
4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 2633264
4-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 7273244
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 41273277
5-[(4-chlorophenyl)methylsulfanyl]-1-(2-ethoxyphenyl)tetrazole
CID 2614031
4-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 2663448
6-chloro-7-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 7465426
4-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 31854489
ethyl N-[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]carbamate
CID 2632750
1-(azocan-1-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 26575522

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The IUPAC name of 4-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (CID 2632756) is 4-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.
What is the SMILES notation for 4-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The canonical SMILES for 4-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is CCOc1ccccc1-n1nnnc1SCc1cc(=O)oc2cc3c(cc12)CCC3.
What is the InChIKey of 4-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The InChIKey is HDYUGIOGOUPQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-2-28-19-9-4-3-8-18(19)26-22(23-24-25-26)30-13-16-12-21(27)29-20-11-15-7-5-6-14(15)10-17(16)20/h3-4,8-12H,2,5-7,13H2,1H3.
What are the key properties of 4-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
4-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one has a molecular weight of 420.49 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is sourced from PubChem (CID 2632756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).