(4-benzamidothiolan-3-yl) 3,4,5-trimethoxybenzoate

C21H23NO6S — CID 3157333

IUPAC(4-benzamidothiolan-3-yl) 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OC2CSCC2NC(=O)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C21H23NO6S/c1-25-16-9-14(10-17(26-2)19(16)27-3)21(24)28-18-12-29-11-15(18)22-20(23)13-7-5-4-6-8-13/h4-10,15,18H,11-12H2,1-3H3,(H,22,23)
InChIKeyXDSKELAKFJLTMS-UHFFFAOYSA-N
MW417.48 g/mol
LogP2.78
Rot. Bonds7

About (4-benzamidothiolan-3-yl) 3,4,5-trimethoxybenzoate

(4-benzamidothiolan-3-yl) 3,4,5-trimethoxybenzoate (PubChem CID 3157333) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is (4-benzamidothiolan-3-yl) 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name(4-benzamidothiolan-3-yl) 3,4,5-trimethoxybenzoate
PubChem CID3157333
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name(4-benzamidothiolan-3-yl) 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OC2CSCC2NC(=O)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C21H23NO6S/c1-25-16-9-14(10-17(26-2)19(16)27-3)21(24)28-18-12-29-11-15(18)22-20(23)13-7-5-4-6-8-13/h4-10,15,18H,11-12H2,1-3H3,(H,22,23)
InChIKeyXDSKELAKFJLTMS-UHFFFAOYSA-N
XLogP2.78
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-benzamidothiolan-3-yl) 3,4,5-trimethoxybenzoate?
The IUPAC name of (4-benzamidothiolan-3-yl) 3,4,5-trimethoxybenzoate (CID 3157333) is (4-benzamidothiolan-3-yl) 3,4,5-trimethoxybenzoate.
What is the SMILES notation for (4-benzamidothiolan-3-yl) 3,4,5-trimethoxybenzoate?
The canonical SMILES for (4-benzamidothiolan-3-yl) 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OC2CSCC2NC(=O)c2ccccc2)cc(OC)c1OC.
What is the InChIKey of (4-benzamidothiolan-3-yl) 3,4,5-trimethoxybenzoate?
The InChIKey is XDSKELAKFJLTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-25-16-9-14(10-17(26-2)19(16)27-3)21(24)28-18-12-29-11-15(18)22-20(23)13-7-5-4-6-8-13/h4-10,15,18H,11-12H2,1-3H3,(H,22,23).
What are the key properties of (4-benzamidothiolan-3-yl) 3,4,5-trimethoxybenzoate?
(4-benzamidothiolan-3-yl) 3,4,5-trimethoxybenzoate has a molecular weight of 417.48 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzamidothiolan-3-yl) 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 3157333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).