ethyl 2-(cyclopropanecarbonylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

C16H21NO4S — CID 935678

IUPACethyl 2-(cyclopropanecarbonylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CC2)sc2c1CC(C)(C)OC2
InChIInChI=1S/C16H21NO4S/c1-4-20-15(19)12-10-7-16(2,3)21-8-11(10)22-14(12)17-13(18)9-5-6-9/h9H,4-8H2,1-3H3,(H,17,18)
InChIKeyCNLIQGBDBKNEHZ-UHFFFAOYSA-N
MW323.41 g/mol
LogP3.12
Rot. Bonds4

About ethyl 2-(cyclopropanecarbonylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

ethyl 2-(cyclopropanecarbonylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate (PubChem CID 935678) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is ethyl 2-(cyclopropanecarbonylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(cyclopropanecarbonylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
PubChem CID935678
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Nameethyl 2-(cyclopropanecarbonylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CC2)sc2c1CC(C)(C)OC2
InChIInChI=1S/C16H21NO4S/c1-4-20-15(19)12-10-7-16(2,3)21-8-11(10)22-14(12)17-13(18)9-5-6-9/h9H,4-8H2,1-3H3,(H,17,18)
InChIKeyCNLIQGBDBKNEHZ-UHFFFAOYSA-N
XLogP3.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(cyclopropanecarbonylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate with MolForge

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Related Compounds

methyl 2-amino-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylate
CID 974814
Diethyl 5-acetamido-3-methylthiophene-2,4-dicarboxylate
CID 291812
2-Benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
CID 817029
2-Acetylamino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester
CID 98682
Ethyl 4,5-dimethyl-2-[[2-(2-methylcyclopropanecarbonyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 4456612
Dimethyl 5-isobutyramido-3-methylthiophene-2,4-dicarboxylate
CID 662211
ethyl 5,5-dimethyl-2-{[3-(morpholin-4-yl)propanoyl]amino}-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylate
CID 657954
Diethyl 3-methyl-5-[3-(4-methylpiperazin-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
CID 1115164
2-[[1-(hydroxymethyl)cyclopropanecarbonyl]amino]-5,5,7,7-tetramethyl-4H-thieno[2,3-c]pyran-3-carboxamide
CID 90479852
2-[(1-hydroxycyclopropanecarbonyl)amino]-5,5,7,7-tetramethyl-4H-thieno[2,3-c]pyran-3-carboxamide
CID 117857435
2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]-5,5,7,7-tetramethyl-4H-thieno[2,3-c]pyran-3-carboxamide
CID 117857638
2-[(2-hydroxy-2-methylpropanoyl)amino]-5,5,7,7-tetramethyl-4H-thieno[2,3-c]pyran-3-carboxamide
CID 117857677

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropanecarbonylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The IUPAC name of ethyl 2-(cyclopropanecarbonylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate (CID 935678) is ethyl 2-(cyclopropanecarbonylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate.
What is the SMILES notation for ethyl 2-(cyclopropanecarbonylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The canonical SMILES for ethyl 2-(cyclopropanecarbonylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate is CCOC(=O)c1c(NC(=O)C2CC2)sc2c1CC(C)(C)OC2.
What is the InChIKey of ethyl 2-(cyclopropanecarbonylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The InChIKey is CNLIQGBDBKNEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-4-20-15(19)12-10-7-16(2,3)21-8-11(10)22-14(12)17-13(18)9-5-6-9/h9H,4-8H2,1-3H3,(H,17,18).
What are the key properties of ethyl 2-(cyclopropanecarbonylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
ethyl 2-(cyclopropanecarbonylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate has a molecular weight of 323.41 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropanecarbonylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate is sourced from PubChem (CID 935678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).