3-[ethyl(phenylmethoxycarbonyl)amino]-2-methylthiane-3-carboxylic acid

C17H23NO4S — CID 103739723

IUPAC3-[ethyl(phenylmethoxycarbonyl)amino]-2-methylthiane-3-carboxylic acid
SMILESCCN(C(=O)OCc1ccccc1)C1(C(=O)O)CCCSC1C
InChIInChI=1S/C17H23NO4S/c1-3-18(16(21)22-12-14-8-5-4-6-9-14)17(15(19)20)10-7-11-23-13(17)2/h4-6,8-9,13H,3,7,10-12H2,1-2H3,(H,19,20)
InChIKeyXQZJBLOEKYUYMN-UHFFFAOYSA-N
MW337.44 g/mol
LogP3.38
Rot. Bonds5

About 3-[ethyl(phenylmethoxycarbonyl)amino]-2-methylthiane-3-carboxylic acid

3-[ethyl(phenylmethoxycarbonyl)amino]-2-methylthiane-3-carboxylic acid (PubChem CID 103739723) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is 3-[ethyl(phenylmethoxycarbonyl)amino]-2-methylthiane-3-carboxylic acid.

Molecular Properties

Compound Name3-[ethyl(phenylmethoxycarbonyl)amino]-2-methylthiane-3-carboxylic acid
PubChem CID103739723
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name3-[ethyl(phenylmethoxycarbonyl)amino]-2-methylthiane-3-carboxylic acid
SMILESCCN(C(=O)OCc1ccccc1)C1(C(=O)O)CCCSC1C
InChIInChI=1S/C17H23NO4S/c1-3-18(16(21)22-12-14-8-5-4-6-9-14)17(15(19)20)10-7-11-23-13(17)2/h4-6,8-9,13H,3,7,10-12H2,1-2H3,(H,19,20)
InChIKeyXQZJBLOEKYUYMN-UHFFFAOYSA-N
XLogP3.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(phenylmethoxycarbonyl)amino]-2-methylthiane-3-carboxylic acid?
The IUPAC name of 3-[ethyl(phenylmethoxycarbonyl)amino]-2-methylthiane-3-carboxylic acid (CID 103739723) is 3-[ethyl(phenylmethoxycarbonyl)amino]-2-methylthiane-3-carboxylic acid.
What is the SMILES notation for 3-[ethyl(phenylmethoxycarbonyl)amino]-2-methylthiane-3-carboxylic acid?
The canonical SMILES for 3-[ethyl(phenylmethoxycarbonyl)amino]-2-methylthiane-3-carboxylic acid is CCN(C(=O)OCc1ccccc1)C1(C(=O)O)CCCSC1C.
What is the InChIKey of 3-[ethyl(phenylmethoxycarbonyl)amino]-2-methylthiane-3-carboxylic acid?
The InChIKey is XQZJBLOEKYUYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-3-18(16(21)22-12-14-8-5-4-6-9-14)17(15(19)20)10-7-11-23-13(17)2/h4-6,8-9,13H,3,7,10-12H2,1-2H3,(H,19,20).
What are the key properties of 3-[ethyl(phenylmethoxycarbonyl)amino]-2-methylthiane-3-carboxylic acid?
3-[ethyl(phenylmethoxycarbonyl)amino]-2-methylthiane-3-carboxylic acid has a molecular weight of 337.44 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(phenylmethoxycarbonyl)amino]-2-methylthiane-3-carboxylic acid is sourced from PubChem (CID 103739723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).