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

C16H23NO4S — CID 742427

IUPACethyl 2-(butanoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
SMILESCCCC(=O)Nc1sc2c(c1C(=O)OCC)CC(C)(C)OC2
InChIInChI=1S/C16H23NO4S/c1-5-7-12(18)17-14-13(15(19)20-6-2)10-8-16(3,4)21-9-11(10)22-14/h5-9H2,1-4H3,(H,17,18)
InChIKeySJGVWGKVSUCWSZ-UHFFFAOYSA-N
MW325.43 g/mol
LogP3.51
Rot. Bonds5

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

ethyl 2-(butanoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate (PubChem CID 742427) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is ethyl 2-(butanoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(butanoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
PubChem CID742427
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Nameethyl 2-(butanoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
SMILESCCCC(=O)Nc1sc2c(c1C(=O)OCC)CC(C)(C)OC2
InChIInChI=1S/C16H23NO4S/c1-5-7-12(18)17-14-13(15(19)20-6-2)10-8-16(3,4)21-9-11(10)22-14/h5-9H2,1-4H3,(H,17,18)
InChIKeySJGVWGKVSUCWSZ-UHFFFAOYSA-N
XLogP3.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(butanoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The IUPAC name of ethyl 2-(butanoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate (CID 742427) is ethyl 2-(butanoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate.
What is the SMILES notation for ethyl 2-(butanoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The canonical SMILES for ethyl 2-(butanoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate is CCCC(=O)Nc1sc2c(c1C(=O)OCC)CC(C)(C)OC2.
What is the InChIKey of ethyl 2-(butanoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The InChIKey is SJGVWGKVSUCWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-5-7-12(18)17-14-13(15(19)20-6-2)10-8-16(3,4)21-9-11(10)22-14/h5-9H2,1-4H3,(H,17,18).
What are the key properties of ethyl 2-(butanoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
ethyl 2-(butanoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate has a molecular weight of 325.43 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butanoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate is sourced from PubChem (CID 742427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).