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

C20H23NO4S — CID 1366886

IUPACethyl 5,5-dimethyl-2-[(2-methylbenzoyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2C)sc2c1CC(C)(C)OC2
InChIInChI=1S/C20H23NO4S/c1-5-24-19(23)16-14-10-20(3,4)25-11-15(14)26-18(16)21-17(22)13-9-7-6-8-12(13)2/h6-9H,5,10-11H2,1-4H3,(H,21,22)
InChIKeyDXLQEGZBDUQZGB-UHFFFAOYSA-N
MW373.47 g/mol
LogP4.34
Rot. Bonds4

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

ethyl 5,5-dimethyl-2-[(2-methylbenzoyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate (PubChem CID 1366886) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is ethyl 5,5-dimethyl-2-[(2-methylbenzoyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,5-dimethyl-2-[(2-methylbenzoyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
PubChem CID1366886
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Nameethyl 5,5-dimethyl-2-[(2-methylbenzoyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2C)sc2c1CC(C)(C)OC2
InChIInChI=1S/C20H23NO4S/c1-5-24-19(23)16-14-10-20(3,4)25-11-15(14)26-18(16)21-17(22)13-9-7-6-8-12(13)2/h6-9H,5,10-11H2,1-4H3,(H,21,22)
InChIKeyDXLQEGZBDUQZGB-UHFFFAOYSA-N
XLogP4.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-dimethyl-2-[(2-methylbenzoyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The IUPAC name of ethyl 5,5-dimethyl-2-[(2-methylbenzoyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate (CID 1366886) is ethyl 5,5-dimethyl-2-[(2-methylbenzoyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate.
What is the SMILES notation for ethyl 5,5-dimethyl-2-[(2-methylbenzoyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The canonical SMILES for ethyl 5,5-dimethyl-2-[(2-methylbenzoyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccccc2C)sc2c1CC(C)(C)OC2.
What is the InChIKey of ethyl 5,5-dimethyl-2-[(2-methylbenzoyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The InChIKey is DXLQEGZBDUQZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-5-24-19(23)16-14-10-20(3,4)25-11-15(14)26-18(16)21-17(22)13-9-7-6-8-12(13)2/h6-9H,5,10-11H2,1-4H3,(H,21,22).
What are the key properties of ethyl 5,5-dimethyl-2-[(2-methylbenzoyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
ethyl 5,5-dimethyl-2-[(2-methylbenzoyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate has a molecular weight of 373.47 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-dimethyl-2-[(2-methylbenzoyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate is sourced from PubChem (CID 1366886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).