[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-chlorobenzoate

C18H13ClO3S — CID 2824106

IUPAC[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-chlorobenzoate
SMILESCc1c(C(=O)COC(=O)c2ccccc2Cl)sc2ccccc12
InChIInChI=1S/C18H13ClO3S/c1-11-12-6-3-5-9-16(12)23-17(11)15(20)10-22-18(21)13-7-2-4-8-14(13)19/h2-9H,10H2,1H3
InChIKeyIBDRYVLZMJAMPR-UHFFFAOYSA-N
MW344.82 g/mol
LogP4.90
Rot. Bonds4

About [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-chlorobenzoate

[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-chlorobenzoate (PubChem CID 2824106) has the molecular formula C18H13ClO3S and a molecular weight of 344.82 g/mol. Its IUPAC name is [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-chlorobenzoate
PubChem CID2824106
Molecular FormulaC18H13ClO3S
Molecular Weight344.82 g/mol
Exact Mass344.03
IUPAC Name[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-chlorobenzoate
SMILESCc1c(C(=O)COC(=O)c2ccccc2Cl)sc2ccccc12
InChIInChI=1S/C18H13ClO3S/c1-11-12-6-3-5-9-16(12)23-17(11)15(20)10-22-18(21)13-7-2-4-8-14(13)19/h2-9H,10H2,1H3
InChIKeyIBDRYVLZMJAMPR-UHFFFAOYSA-N
XLogP4.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-chlorobenzoate?
The IUPAC name of [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-chlorobenzoate (CID 2824106) is [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-chlorobenzoate.
What is the SMILES notation for [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-chlorobenzoate?
The canonical SMILES for [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-chlorobenzoate is Cc1c(C(=O)COC(=O)c2ccccc2Cl)sc2ccccc12.
What is the InChIKey of [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-chlorobenzoate?
The InChIKey is IBDRYVLZMJAMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClO3S/c1-11-12-6-3-5-9-16(12)23-17(11)15(20)10-22-18(21)13-7-2-4-8-14(13)19/h2-9H,10H2,1H3.
What are the key properties of [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-chlorobenzoate?
[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-chlorobenzoate has a molecular weight of 344.82 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-chlorobenzoate is sourced from PubChem (CID 2824106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).