ethyl 3-[(4-chlorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate

C18H17ClO3S2 — CID 2820065

IUPACethyl 3-[(4-chlorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(SCc2ccc(Cl)cc2)c2c1CCCC2=O
InChIInChI=1S/C18H17ClO3S2/c1-2-22-17(21)16-13-4-3-5-14(20)15(13)18(24-16)23-10-11-6-8-12(19)9-7-11/h6-9H,2-5,10H2,1H3
InChIKeyMLVRRFCMLYGHRM-UHFFFAOYSA-N
MW380.92 g/mol
LogP5.39
Rot. Bonds5

About ethyl 3-[(4-chlorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate

ethyl 3-[(4-chlorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (PubChem CID 2820065) has the molecular formula C18H17ClO3S2 and a molecular weight of 380.92 g/mol. Its IUPAC name is ethyl 3-[(4-chlorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-chlorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
PubChem CID2820065
Molecular FormulaC18H17ClO3S2
Molecular Weight380.92 g/mol
Exact Mass380.03
IUPAC Nameethyl 3-[(4-chlorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(SCc2ccc(Cl)cc2)c2c1CCCC2=O
InChIInChI=1S/C18H17ClO3S2/c1-2-22-17(21)16-13-4-3-5-14(20)15(13)18(24-16)23-10-11-6-8-12(19)9-7-11/h6-9H,2-5,10H2,1H3
InChIKeyMLVRRFCMLYGHRM-UHFFFAOYSA-N
XLogP5.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.92
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-chlorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The IUPAC name of ethyl 3-[(4-chlorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (CID 2820065) is ethyl 3-[(4-chlorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.
What is the SMILES notation for ethyl 3-[(4-chlorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The canonical SMILES for ethyl 3-[(4-chlorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is CCOC(=O)c1sc(SCc2ccc(Cl)cc2)c2c1CCCC2=O.
What is the InChIKey of ethyl 3-[(4-chlorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The InChIKey is MLVRRFCMLYGHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO3S2/c1-2-22-17(21)16-13-4-3-5-14(20)15(13)18(24-16)23-10-11-6-8-12(19)9-7-11/h6-9H,2-5,10H2,1H3.
What are the key properties of ethyl 3-[(4-chlorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
ethyl 3-[(4-chlorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate has a molecular weight of 380.92 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-chlorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 2820065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).