S-[2-[4-[ethyl(5,6,7,8-tetrahydroisoquinolin-3-ylsulfonyl)amino]phenyl]-2-oxoethyl] ethanethioate

C21H24N2O4S2 — CID 11647697

IUPACS-[2-[4-[ethyl(5,6,7,8-tetrahydroisoquinolin-3-ylsulfonyl)amino]phenyl]-2-oxoethyl] ethanethioate
SMILESCCN(c1ccc(C(=O)CSC(C)=O)cc1)S(=O)(=O)c1cc2c(cn1)CCCC2
InChIInChI=1S/C21H24N2O4S2/c1-3-23(19-10-8-16(9-11-19)20(25)14-28-15(2)24)29(26,27)21-12-17-6-4-5-7-18(17)13-22-21/h8-13H,3-7,14H2,1-2H3
InChIKeySYWKHSOQRCVRMC-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.64
Rot. Bonds7

About S-[2-[4-[ethyl(5,6,7,8-tetrahydroisoquinolin-3-ylsulfonyl)amino]phenyl]-2-oxoethyl] ethanethioate

S-[2-[4-[ethyl(5,6,7,8-tetrahydroisoquinolin-3-ylsulfonyl)amino]phenyl]-2-oxoethyl] ethanethioate (PubChem CID 11647697) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is S-[2-[4-[ethyl(5,6,7,8-tetrahydroisoquinolin-3-ylsulfonyl)amino]phenyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[4-[ethyl(5,6,7,8-tetrahydroisoquinolin-3-ylsulfonyl)amino]phenyl]-2-oxoethyl] ethanethioate
PubChem CID11647697
Molecular FormulaC21H24N2O4S2
Molecular Weight432.57 g/mol
Exact Mass432.12
IUPAC NameS-[2-[4-[ethyl(5,6,7,8-tetrahydroisoquinolin-3-ylsulfonyl)amino]phenyl]-2-oxoethyl] ethanethioate
SMILESCCN(c1ccc(C(=O)CSC(C)=O)cc1)S(=O)(=O)c1cc2c(cn1)CCCC2
InChIInChI=1S/C21H24N2O4S2/c1-3-23(19-10-8-16(9-11-19)20(25)14-28-15(2)24)29(26,27)21-12-17-6-4-5-7-18(17)13-22-21/h8-13H,3-7,14H2,1-2H3
InChIKeySYWKHSOQRCVRMC-UHFFFAOYSA-N
XLogP3.64
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-[4-[ethyl(5,6,7,8-tetrahydroisoquinolin-3-ylsulfonyl)amino]phenyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[4-[ethyl(5,6,7,8-tetrahydroisoquinolin-3-ylsulfonyl)amino]phenyl]-2-oxoethyl] ethanethioate (CID 11647697) is S-[2-[4-[ethyl(5,6,7,8-tetrahydroisoquinolin-3-ylsulfonyl)amino]phenyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[4-[ethyl(5,6,7,8-tetrahydroisoquinolin-3-ylsulfonyl)amino]phenyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[4-[ethyl(5,6,7,8-tetrahydroisoquinolin-3-ylsulfonyl)amino]phenyl]-2-oxoethyl] ethanethioate is CCN(c1ccc(C(=O)CSC(C)=O)cc1)S(=O)(=O)c1cc2c(cn1)CCCC2.
What is the InChIKey of S-[2-[4-[ethyl(5,6,7,8-tetrahydroisoquinolin-3-ylsulfonyl)amino]phenyl]-2-oxoethyl] ethanethioate?
The InChIKey is SYWKHSOQRCVRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c1-3-23(19-10-8-16(9-11-19)20(25)14-28-15(2)24)29(26,27)21-12-17-6-4-5-7-18(17)13-22-21/h8-13H,3-7,14H2,1-2H3.
What are the key properties of S-[2-[4-[ethyl(5,6,7,8-tetrahydroisoquinolin-3-ylsulfonyl)amino]phenyl]-2-oxoethyl] ethanethioate?
S-[2-[4-[ethyl(5,6,7,8-tetrahydroisoquinolin-3-ylsulfonyl)amino]phenyl]-2-oxoethyl] ethanethioate has a molecular weight of 432.57 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-[ethyl(5,6,7,8-tetrahydroisoquinolin-3-ylsulfonyl)amino]phenyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 11647697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).