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

C19H16N4O2S2 — CID 36987537

IUPAC4-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESO=c1cc(CSc2nnnn2Cc2cccs2)c2cc3c(cc2o1)CCC3
InChIInChI=1S/C19H16N4O2S2/c24-18-9-14(16-7-12-3-1-4-13(12)8-17(16)25-18)11-27-19-20-21-22-23(19)10-15-5-2-6-26-15/h2,5-9H,1,3-4,10-11H2
InChIKeyNTVKWQHNWZZTKU-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.67
Rot. Bonds5

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

4-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (PubChem CID 36987537) has the molecular formula C19H16N4O2S2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 4-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

Molecular Properties

Compound Name4-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
PubChem CID36987537
Molecular FormulaC19H16N4O2S2
Molecular Weight396.50 g/mol
Exact Mass396.07
IUPAC Name4-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESO=c1cc(CSc2nnnn2Cc2cccs2)c2cc3c(cc2o1)CCC3
InChIInChI=1S/C19H16N4O2S2/c24-18-9-14(16-7-12-3-1-4-13(12)8-17(16)25-18)11-27-19-20-21-22-23(19)10-15-5-2-6-26-15/h2,5-9H,1,3-4,10-11H2
InChIKeyNTVKWQHNWZZTKU-UHFFFAOYSA-N
XLogP3.67
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.67
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-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 2632756
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
5-[(2-methylphenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)tetrazole
CID 47120849
4-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 2663448
5-phenyl-3-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,2-oxazole
CID 51244559
4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 4827471
4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 27987431
4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 46693934
4-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 31854489
6-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 24522408

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The IUPAC name of 4-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (CID 36987537) is 4-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.
What is the SMILES notation for 4-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The canonical SMILES for 4-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is O=c1cc(CSc2nnnn2Cc2cccs2)c2cc3c(cc2o1)CCC3.
What is the InChIKey of 4-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The InChIKey is NTVKWQHNWZZTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S2/c24-18-9-14(16-7-12-3-1-4-13(12)8-17(16)25-18)11-27-19-20-21-22-23(19)10-15-5-2-6-26-15/h2,5-9H,1,3-4,10-11H2.
What are the key properties of 4-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
4-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one has a molecular weight of 396.50 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is sourced from PubChem (CID 36987537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).