ethyl 2-acetamido-6-formyl-7-phenylsulfanyl-4,5-dihydro-1-benzothiophene-3-carboxylate

C20H19NO4S2 — CID 1375610

IUPACethyl 2-acetamido-6-formyl-7-phenylsulfanyl-4,5-dihydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2c1CCC(C=O)=C2Sc1ccccc1
InChIInChI=1S/C20H19NO4S2/c1-3-25-20(24)16-15-10-9-13(11-22)17(26-14-7-5-4-6-8-14)18(15)27-19(16)21-12(2)23/h4-8,11H,3,9-10H2,1-2H3,(H,21,23)
InChIKeyVMNXPUCTWIHZCR-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.53
Rot. Bonds6

About ethyl 2-acetamido-6-formyl-7-phenylsulfanyl-4,5-dihydro-1-benzothiophene-3-carboxylate

ethyl 2-acetamido-6-formyl-7-phenylsulfanyl-4,5-dihydro-1-benzothiophene-3-carboxylate (PubChem CID 1375610) has the molecular formula C20H19NO4S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is ethyl 2-acetamido-6-formyl-7-phenylsulfanyl-4,5-dihydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetamido-6-formyl-7-phenylsulfanyl-4,5-dihydro-1-benzothiophene-3-carboxylate
PubChem CID1375610
Molecular FormulaC20H19NO4S2
Molecular Weight401.51 g/mol
Exact Mass401.08
IUPAC Nameethyl 2-acetamido-6-formyl-7-phenylsulfanyl-4,5-dihydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2c1CCC(C=O)=C2Sc1ccccc1
InChIInChI=1S/C20H19NO4S2/c1-3-25-20(24)16-15-10-9-13(11-22)17(26-14-7-5-4-6-8-14)18(15)27-19(16)21-12(2)23/h4-8,11H,3,9-10H2,1-2H3,(H,21,23)
InChIKeyVMNXPUCTWIHZCR-UHFFFAOYSA-N
XLogP4.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4,5,6,7-tetrahydro-2-((2-phenylacetyl)amino)benzo(b)thiophene-3-carboxylate
CID 40409
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(((phenylamino)thioxomethyl)amino)-, ethyl ester
CID 988666
2-[(3-Methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 747204
2-(2,2-Dimethyl-propionylamino)-5-phenyl-thiophene-3-carboxylic acid
CID 762466
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
Methyl 3-acetamido-5-phenylthiophene-2-carboxylate
CID 4114774
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((1-oxo-3-phenyl-2-propenyl)amino)-,ethyl ester
CID 1098719
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((4-chlorobenzoyl)amino)-, ethyl ester
CID 984969
Thiophene-3-carboxylic acid, 2-(((ethylamino)thioxomethyl)amino)-4-phenyl-, ethyl ester
CID 2375612
Thiophene-3-carboxylic acid, 2-(((methylamino)thioxomethyl)amino)-4-phenyl-, ethyl ester
CID 3076847

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-6-formyl-7-phenylsulfanyl-4,5-dihydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-acetamido-6-formyl-7-phenylsulfanyl-4,5-dihydro-1-benzothiophene-3-carboxylate (CID 1375610) is ethyl 2-acetamido-6-formyl-7-phenylsulfanyl-4,5-dihydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-acetamido-6-formyl-7-phenylsulfanyl-4,5-dihydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-acetamido-6-formyl-7-phenylsulfanyl-4,5-dihydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(C)=O)sc2c1CCC(C=O)=C2Sc1ccccc1.
What is the InChIKey of ethyl 2-acetamido-6-formyl-7-phenylsulfanyl-4,5-dihydro-1-benzothiophene-3-carboxylate?
The InChIKey is VMNXPUCTWIHZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S2/c1-3-25-20(24)16-15-10-9-13(11-22)17(26-14-7-5-4-6-8-14)18(15)27-19(16)21-12(2)23/h4-8,11H,3,9-10H2,1-2H3,(H,21,23).
What are the key properties of ethyl 2-acetamido-6-formyl-7-phenylsulfanyl-4,5-dihydro-1-benzothiophene-3-carboxylate?
ethyl 2-acetamido-6-formyl-7-phenylsulfanyl-4,5-dihydro-1-benzothiophene-3-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-6-formyl-7-phenylsulfanyl-4,5-dihydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1375610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).