(3-chloro-1-benzothiophen-2-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate

C17H13ClO4S — CID 33277616

IUPAC(3-chloro-1-benzothiophen-2-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate
SMILESCc1cc(=O)oc(C)c1C(=O)OCc1sc2ccccc2c1Cl
InChIInChI=1S/C17H13ClO4S/c1-9-7-14(19)22-10(2)15(9)17(20)21-8-13-16(18)11-5-3-4-6-12(11)23-13/h3-7H,8H2,1-2H3
InChIKeyMXORFFQHDQEQKC-UHFFFAOYSA-N
MW348.81 g/mol
LogP4.48
Rot. Bonds3

About (3-chloro-1-benzothiophen-2-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate

(3-chloro-1-benzothiophen-2-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate (PubChem CID 33277616) has the molecular formula C17H13ClO4S and a molecular weight of 348.81 g/mol. Its IUPAC name is (3-chloro-1-benzothiophen-2-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate.

Molecular Properties

Compound Name(3-chloro-1-benzothiophen-2-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate
PubChem CID33277616
Molecular FormulaC17H13ClO4S
Molecular Weight348.81 g/mol
Exact Mass348.02
IUPAC Name(3-chloro-1-benzothiophen-2-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate
SMILESCc1cc(=O)oc(C)c1C(=O)OCc1sc2ccccc2c1Cl
InChIInChI=1S/C17H13ClO4S/c1-9-7-14(19)22-10(2)15(9)17(20)21-8-13-16(18)11-5-3-4-6-12(11)23-13/h3-7H,8H2,1-2H3
InChIKeyMXORFFQHDQEQKC-UHFFFAOYSA-N
XLogP4.48
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-benzothiophen-2-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate?
The IUPAC name of (3-chloro-1-benzothiophen-2-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate (CID 33277616) is (3-chloro-1-benzothiophen-2-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate.
What is the SMILES notation for (3-chloro-1-benzothiophen-2-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate?
The canonical SMILES for (3-chloro-1-benzothiophen-2-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate is Cc1cc(=O)oc(C)c1C(=O)OCc1sc2ccccc2c1Cl.
What is the InChIKey of (3-chloro-1-benzothiophen-2-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate?
The InChIKey is MXORFFQHDQEQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO4S/c1-9-7-14(19)22-10(2)15(9)17(20)21-8-13-16(18)11-5-3-4-6-12(11)23-13/h3-7H,8H2,1-2H3.
What are the key properties of (3-chloro-1-benzothiophen-2-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate?
(3-chloro-1-benzothiophen-2-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate has a molecular weight of 348.81 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-benzothiophen-2-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate is sourced from PubChem (CID 33277616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).