ethyl 3-[[(4-chlorobenzoyl)amino]-methylidene-λ4-sulfanyl]-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate

C19H18ClNO4S2 — CID 155563844

IUPACethyl 3-[[(4-chlorobenzoyl)amino]-methylidene-λ4-sulfanyl]-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESC=S(NC(=O)c1ccc(Cl)cc1)c1sc(C(=O)OCC)c2c1C(=O)CCC2
InChIInChI=1S/C19H18ClNO4S2/c1-3-25-18(24)16-13-5-4-6-14(22)15(13)19(26-16)27(2)21-17(23)11-7-9-12(20)10-8-11/h7-10H,2-6H2,1H3,(H,21,23)
InChIKeyLPXIQNVDXBGHSM-UHFFFAOYSA-N
MW423.94 g/mol
LogP4.50
Rot. Bonds5

About ethyl 3-[[(4-chlorobenzoyl)amino]-methylidene-λ4-sulfanyl]-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate

ethyl 3-[[(4-chlorobenzoyl)amino]-methylidene-λ4-sulfanyl]-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (PubChem CID 155563844) has the molecular formula C19H18ClNO4S2 and a molecular weight of 423.94 g/mol. Its IUPAC name is ethyl 3-[[(4-chlorobenzoyl)amino]-methylidene-λ4-sulfanyl]-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[(4-chlorobenzoyl)amino]-methylidene-λ4-sulfanyl]-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
PubChem CID155563844
Molecular FormulaC19H18ClNO4S2
Molecular Weight423.94 g/mol
Exact Mass423.04
IUPAC Nameethyl 3-[[(4-chlorobenzoyl)amino]-methylidene-λ4-sulfanyl]-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESC=S(NC(=O)c1ccc(Cl)cc1)c1sc(C(=O)OCC)c2c1C(=O)CCC2
InChIInChI=1S/C19H18ClNO4S2/c1-3-25-18(24)16-13-5-4-6-14(22)15(13)19(26-16)27(2)21-17(23)11-7-9-12(20)10-8-11/h7-10H,2-6H2,1H3,(H,21,23)
InChIKeyLPXIQNVDXBGHSM-UHFFFAOYSA-N
XLogP4.50
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[[(4-chlorobenzoyl)amino]-methylidene-λ4-sulfanyl]-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate with MolForge

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Related Compounds

ethyl 3-hydroxy-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 59088931
ethyl 3-(furan-2-yl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 171457453
ethyl (7R)-2-[(4-chlorobenzoyl)amino]-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1115383
ethyl 2-[[2-[3-[(4-chlorobenzoyl)amino]propanoyloxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 30664745
ethyl 4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 171457450
ethyl 1-(4-chlorophenyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-4-carboxylate
CID 102367447
ethyl 2-[(4-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 587143
ethyl 2-[3-(4-chlorophenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19220872
diethyl 2-[(4-chlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 5115016
ethyl 3-methyl-5-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]thiophene-2-carboxylate
CID 55755739
ethyl 2-[(3,4-difluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2384138
ethyl 2-[(4-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2281451

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(4-chlorobenzoyl)amino]-methylidene-λ4-sulfanyl]-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The IUPAC name of ethyl 3-[[(4-chlorobenzoyl)amino]-methylidene-λ4-sulfanyl]-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (CID 155563844) is ethyl 3-[[(4-chlorobenzoyl)amino]-methylidene-λ4-sulfanyl]-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.
What is the SMILES notation for ethyl 3-[[(4-chlorobenzoyl)amino]-methylidene-λ4-sulfanyl]-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The canonical SMILES for ethyl 3-[[(4-chlorobenzoyl)amino]-methylidene-λ4-sulfanyl]-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is C=S(NC(=O)c1ccc(Cl)cc1)c1sc(C(=O)OCC)c2c1C(=O)CCC2.
What is the InChIKey of ethyl 3-[[(4-chlorobenzoyl)amino]-methylidene-λ4-sulfanyl]-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The InChIKey is LPXIQNVDXBGHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO4S2/c1-3-25-18(24)16-13-5-4-6-14(22)15(13)19(26-16)27(2)21-17(23)11-7-9-12(20)10-8-11/h7-10H,2-6H2,1H3,(H,21,23).
What are the key properties of ethyl 3-[[(4-chlorobenzoyl)amino]-methylidene-λ4-sulfanyl]-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
ethyl 3-[[(4-chlorobenzoyl)amino]-methylidene-λ4-sulfanyl]-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate has a molecular weight of 423.94 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(4-chlorobenzoyl)amino]-methylidene-λ4-sulfanyl]-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 155563844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).