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

C20H23NO4S — CID 1127421

IUPACethyl 5,5-dimethyl-2-[(2-phenylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CC(C)(C)OC2
InChIInChI=1S/C20H23NO4S/c1-4-24-19(23)17-14-11-20(2,3)25-12-15(14)26-18(17)21-16(22)10-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3,(H,21,22)
InChIKeyPGQDXCJLWJZQSL-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.96
Rot. Bonds5

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

ethyl 5,5-dimethyl-2-[(2-phenylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate (PubChem CID 1127421) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is ethyl 5,5-dimethyl-2-[(2-phenylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,5-dimethyl-2-[(2-phenylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
PubChem CID1127421
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Nameethyl 5,5-dimethyl-2-[(2-phenylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CC(C)(C)OC2
InChIInChI=1S/C20H23NO4S/c1-4-24-19(23)17-14-11-20(2,3)25-12-15(14)26-18(17)21-16(22)10-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3,(H,21,22)
InChIKeyPGQDXCJLWJZQSL-UHFFFAOYSA-N
XLogP3.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

Ethyl 4,5,6,7-tetrahydro-2-((2-phenylacetyl)amino)benzo(b)thiophene-3-carboxylate
CID 40409
Cid-1067700
CID 1067700
2-(2-Thiophen-2-yl-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
CID 653152
Ethyl 2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 722860
2-Benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
CID 817029
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((1-oxo-3-phenyl-2-propenyl)amino)-,ethyl ester
CID 1098719
Methyl 2-benzamido-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 841141
Ethyl 2-cyclopropaneamido-5,5-dimethyl-4H,5H,7H-thieno[2,3-C]pyran-3-carboxylate
CID 935678
Methyl 4-(3-methylphenyl)-2-[(tetrahydrofuran-2-ylcarbonyl)amino]thiophene-3-carboxylate
CID 2971567
4-{[4-(4-Isopropylphenyl)-3-(methoxycarbonyl)-5-methyl-2-thienyl]amino}-4-oxo-2-butenoic acid
CID 1002798
diethyl 2-[(phenylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate
CID 1047282
5,5-Dimethyl-2-[[4-(2-methylpropoxy)benzoyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
CID 1219199

Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-dimethyl-2-[(2-phenylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The IUPAC name of ethyl 5,5-dimethyl-2-[(2-phenylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate (CID 1127421) is ethyl 5,5-dimethyl-2-[(2-phenylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate.
What is the SMILES notation for ethyl 5,5-dimethyl-2-[(2-phenylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The canonical SMILES for ethyl 5,5-dimethyl-2-[(2-phenylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate is CCOC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CC(C)(C)OC2.
What is the InChIKey of ethyl 5,5-dimethyl-2-[(2-phenylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The InChIKey is PGQDXCJLWJZQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-4-24-19(23)17-14-11-20(2,3)25-12-15(14)26-18(17)21-16(22)10-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3,(H,21,22).
What are the key properties of ethyl 5,5-dimethyl-2-[(2-phenylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
ethyl 5,5-dimethyl-2-[(2-phenylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate has a molecular weight of 373.47 g/mol, XLogP of 3.96, 5 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-phenylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate is sourced from PubChem (CID 1127421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).