(4-benzamidothiolan-3-yl) benzoate

C18H17NO3S — CID 2849001

IUPAC(4-benzamidothiolan-3-yl) benzoate
SMILESO=C(NC1CSCC1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NO3S/c20-17(13-7-3-1-4-8-13)19-15-11-23-12-16(15)22-18(21)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,20)
InChIKeyPGAMNPSQOQDEBO-UHFFFAOYSA-N
MW327.40 g/mol
LogP2.76
Rot. Bonds4

About (4-benzamidothiolan-3-yl) benzoate

(4-benzamidothiolan-3-yl) benzoate (PubChem CID 2849001) has the molecular formula C18H17NO3S and a molecular weight of 327.40 g/mol. Its IUPAC name is (4-benzamidothiolan-3-yl) benzoate.

Molecular Properties

Compound Name(4-benzamidothiolan-3-yl) benzoate
PubChem CID2849001
Molecular FormulaC18H17NO3S
Molecular Weight327.40 g/mol
Exact Mass327.09
IUPAC Name(4-benzamidothiolan-3-yl) benzoate
SMILESO=C(NC1CSCC1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NO3S/c20-17(13-7-3-1-4-8-13)19-15-11-23-12-16(15)22-18(21)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,20)
InChIKeyPGAMNPSQOQDEBO-UHFFFAOYSA-N
XLogP2.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzamidoethyl Benzoate
CID 5131781
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,5-dimethylbenzoate
CID 2481081
[2-(Cyclohexylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 9110586
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16502274
2-({2-[(Benzylamino)carbonyl]phenyl}thio)benzyl acetate
CID 2801931
[1-(Benzylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 3220264
Methyl 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoate
CID 3394424
[(1-Phenylethyl)carbamoyl]methyl 5-methylthiophene-2-carboxylate
CID 4652045
methyl 4-[(E)-3-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]prop-1-enyl]benzoate
CID 6213369
2-[(4-Fluorobenzoyl)amino]ethyl 4-fluorobenzoate
CID 22310468
Methyl 5-[3-(acetyloxy)-4-(benzoylamino)tetrahydro-2-thienyl]pentanoate
CID 2865116
methyl 5-[4-(benzoylamino)-3-hydroxydihydro-2(3H)-thienylidene]pentanoate
CID 5722276

Frequently Asked Questions

What is the IUPAC name of (4-benzamidothiolan-3-yl) benzoate?
The IUPAC name of (4-benzamidothiolan-3-yl) benzoate (CID 2849001) is (4-benzamidothiolan-3-yl) benzoate.
What is the SMILES notation for (4-benzamidothiolan-3-yl) benzoate?
The canonical SMILES for (4-benzamidothiolan-3-yl) benzoate is O=C(NC1CSCC1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (4-benzamidothiolan-3-yl) benzoate?
The InChIKey is PGAMNPSQOQDEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c20-17(13-7-3-1-4-8-13)19-15-11-23-12-16(15)22-18(21)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,20).
What are the key properties of (4-benzamidothiolan-3-yl) benzoate?
(4-benzamidothiolan-3-yl) benzoate has a molecular weight of 327.40 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzamidothiolan-3-yl) benzoate is sourced from PubChem (CID 2849001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).