2-(ethoxymethylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile

C13H18N2O2S — CID 25249118

IUPAC2-(ethoxymethylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile
SMILESCCOCNc1sc2c(c1C#N)CC(C)(C)OC2
InChIInChI=1S/C13H18N2O2S/c1-4-16-8-15-12-10(6-14)9-5-13(2,3)17-7-11(9)18-12/h15H,4-5,7-8H2,1-3H3
InChIKeyOARVNVCQXYXZLQ-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.88
Rot. Bonds4

About 2-(ethoxymethylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile

2-(ethoxymethylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile (PubChem CID 25249118) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-(ethoxymethylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile.

Molecular Properties

Compound Name2-(ethoxymethylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile
PubChem CID25249118
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-(ethoxymethylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile
SMILESCCOCNc1sc2c(c1C#N)CC(C)(C)OC2
InChIInChI=1S/C13H18N2O2S/c1-4-16-8-15-12-10(6-14)9-5-13(2,3)17-7-11(9)18-12/h15H,4-5,7-8H2,1-3H3
InChIKeyOARVNVCQXYXZLQ-UHFFFAOYSA-N
XLogP2.88
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)thiourea
CID 1130541
N-(3-cyano-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)propanamide
CID 2965288
N-(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
CID 5217689
(1R,6R)-4-chloro-6-[(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1002032
4-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoate
CID 7312856
tert-butyl-[2-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-2-oxoethyl]azanium
CID 7358319
11,13-diamino-4,4-dimethyl-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-12-carbonitrile
CID 146020849
ethyl 3-[(5,5-dimethyl-3-phenyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-3-oxo-2-phenylpropanoate
CID 23857720
8-butyl-6-(hexylamino)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-5-carbonitrile
CID 7045283
2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile
CID 7381114
ethyl 5,5-dimethyl-2-(pyridine-4-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
CID 1212078
2-(ethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 57355508

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile?
The IUPAC name of 2-(ethoxymethylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile (CID 25249118) is 2-(ethoxymethylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile.
What is the SMILES notation for 2-(ethoxymethylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile?
The canonical SMILES for 2-(ethoxymethylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile is CCOCNc1sc2c(c1C#N)CC(C)(C)OC2.
What is the InChIKey of 2-(ethoxymethylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile?
The InChIKey is OARVNVCQXYXZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-4-16-8-15-12-10(6-14)9-5-13(2,3)17-7-11(9)18-12/h15H,4-5,7-8H2,1-3H3.
What are the key properties of 2-(ethoxymethylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile?
2-(ethoxymethylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile has a molecular weight of 266.37 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile is sourced from PubChem (CID 25249118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).