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'}

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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).