ethyl 2-amino-3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylate

C18H19NO3S — CID 18182175

IUPACethyl 2-amino-3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylate
SMILESCCOC(=O)C1CCc2c(sc(N)c2C(=O)c2ccccc2)C1
InChIInChI=1S/C18H19NO3S/c1-2-22-18(21)12-8-9-13-14(10-12)23-17(19)15(13)16(20)11-6-4-3-5-7-11/h3-7,12H,2,8-10,19H2,1H3
InChIKeyJCJOWIIKHWZRLE-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.23
Rot. Bonds4

About ethyl 2-amino-3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylate

ethyl 2-amino-3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylate (PubChem CID 18182175) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is ethyl 2-amino-3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylate
PubChem CID18182175
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Nameethyl 2-amino-3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylate
SMILESCCOC(=O)C1CCc2c(sc(N)c2C(=O)c2ccccc2)C1
InChIInChI=1S/C18H19NO3S/c1-2-22-18(21)12-8-9-13-14(10-12)23-17(19)15(13)16(20)11-6-4-3-5-7-11/h3-7,12H,2,8-10,19H2,1H3
InChIKeyJCJOWIIKHWZRLE-UHFFFAOYSA-N
XLogP3.23
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

3-O-tert-butyl 6-O-ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,6-dicarboxylate
CID 59373721
ethane;iodomethane;2-isocyano-1-phenylethanone;methane;methyl 2-amino-3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 3-oxocyclopentane-1-carboxylate;triiodovanadium
CID 164986355
(2-amino-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-phenylmethanone
CID 65354949
ethyl 4-oxocyclohexane-1-carboxylate;toluene
CID 174392547
ethyl 2-amino-5-benzoyl-4-methylthiophene-3-carboxylate
CID 53364230
ethyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3,7,8,9,10-hexahydro-[1]benzothiolo[3,2-d]diazepin-2-ium-8-carboxylate
CID 19438698
(2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-fluorophenyl)methanone
CID 4868422
[2-amino-3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] methanesulfonate
CID 10110646
2-amino-N,N-diethyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43174833
ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate
CID 22897624
(2-amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-(4-methylphenyl)methanone
CID 860207
ethyl (6S)-2-(cyclobutanecarbonylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 997752

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylate?
The IUPAC name of ethyl 2-amino-3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylate (CID 18182175) is ethyl 2-amino-3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylate.
What is the SMILES notation for ethyl 2-amino-3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylate?
The canonical SMILES for ethyl 2-amino-3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylate is CCOC(=O)C1CCc2c(sc(N)c2C(=O)c2ccccc2)C1.
What is the InChIKey of ethyl 2-amino-3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylate?
The InChIKey is JCJOWIIKHWZRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-2-22-18(21)12-8-9-13-14(10-12)23-17(19)15(13)16(20)11-6-4-3-5-7-11/h3-7,12H,2,8-10,19H2,1H3.
What are the key properties of ethyl 2-amino-3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylate?
ethyl 2-amino-3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylate has a molecular weight of 329.42 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylate is sourced from PubChem (CID 18182175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).