4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

C17H17N3O2S2 — CID 27987431

IUPAC4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESCCNc1nnc(SCc2cc(=O)oc3cc4c(cc23)CCC4)s1
InChIInChI=1S/C17H17N3O2S2/c1-2-18-16-19-20-17(24-16)23-9-12-8-15(21)22-14-7-11-5-3-4-10(11)6-13(12)14/h6-8H,2-5,9H2,1H3,(H,18,19)
InChIKeyHSDIIESWKDUYJY-UHFFFAOYSA-N
MW359.48 g/mol
LogP3.86
Rot. Bonds5

About 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (PubChem CID 27987431) has the molecular formula C17H17N3O2S2 and a molecular weight of 359.48 g/mol. Its IUPAC name is 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

Molecular Properties

Compound Name4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
PubChem CID27987431
Molecular FormulaC17H17N3O2S2
Molecular Weight359.48 g/mol
Exact Mass359.08
IUPAC Name4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESCCNc1nnc(SCc2cc(=O)oc3cc4c(cc23)CCC4)s1
InChIInChI=1S/C17H17N3O2S2/c1-2-18-16-19-20-17(24-16)23-9-12-8-15(21)22-14-7-11-5-3-4-10(11)6-13(12)14/h6-8H,2-5,9H2,1H3,(H,18,19)
InChIKeyHSDIIESWKDUYJY-UHFFFAOYSA-N
XLogP3.86
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 2464510
7-bromo-4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 27987494
6-ethyl-7-hydroxy-4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7969610
4-(2-methylpropylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 55315505
6-chloro-7-methyl-4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 46664711
6,7-dimethyl-4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7863181
N-[2-oxo-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-7-yl]acetamide
CID 16570793
N-[4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 16576021
4-[(4-methoxyphenyl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 29317962
4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 2633264
4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one
CID 9327268

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The IUPAC name of 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (CID 27987431) is 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.
What is the SMILES notation for 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The canonical SMILES for 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is CCNc1nnc(SCc2cc(=O)oc3cc4c(cc23)CCC4)s1.
What is the InChIKey of 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The InChIKey is HSDIIESWKDUYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S2/c1-2-18-16-19-20-17(24-16)23-9-12-8-15(21)22-14-7-11-5-3-4-10(11)6-13(12)14/h6-8H,2-5,9H2,1H3,(H,18,19).
What are the key properties of 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one has a molecular weight of 359.48 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is sourced from PubChem (CID 27987431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).