2-hydroxy-3-[(2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)oxy]propanal

C19H22N2O3S2 — CID 166153062

IUPAC2-hydroxy-3-[(2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)oxy]propanal
SMILESCSc1cc2c(cc1OCC(O)C=O)SN(C)CCN2c1ccccc1
InChIInChI=1S/C19H22N2O3S2/c1-20-8-9-21(14-6-4-3-5-7-14)16-10-19(25-2)17(11-18(16)26-20)24-13-15(23)12-22/h3-7,10-12,15,23H,8-9,13H2,1-2H3
InChIKeyIXKMKUCNLPJANW-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.44
Rot. Bonds6

About 2-hydroxy-3-[(2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)oxy]propanal

2-hydroxy-3-[(2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)oxy]propanal (PubChem CID 166153062) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-hydroxy-3-[(2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)oxy]propanal.

Molecular Properties

Compound Name2-hydroxy-3-[(2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)oxy]propanal
PubChem CID166153062
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC Name2-hydroxy-3-[(2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)oxy]propanal
SMILESCSc1cc2c(cc1OCC(O)C=O)SN(C)CCN2c1ccccc1
InChIInChI=1S/C19H22N2O3S2/c1-20-8-9-21(14-6-4-3-5-7-14)16-10-19(25-2)17(11-18(16)26-20)24-13-15(23)12-22/h3-7,10-12,15,23H,8-9,13H2,1-2H3
InChIKeyIXKMKUCNLPJANW-UHFFFAOYSA-N
XLogP3.44
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)oxy]propanal?
The IUPAC name of 2-hydroxy-3-[(2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)oxy]propanal (CID 166153062) is 2-hydroxy-3-[(2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)oxy]propanal.
What is the SMILES notation for 2-hydroxy-3-[(2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)oxy]propanal?
The canonical SMILES for 2-hydroxy-3-[(2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)oxy]propanal is CSc1cc2c(cc1OCC(O)C=O)SN(C)CCN2c1ccccc1.
What is the InChIKey of 2-hydroxy-3-[(2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)oxy]propanal?
The InChIKey is IXKMKUCNLPJANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c1-20-8-9-21(14-6-4-3-5-7-14)16-10-19(25-2)17(11-18(16)26-20)24-13-15(23)12-22/h3-7,10-12,15,23H,8-9,13H2,1-2H3.
What are the key properties of 2-hydroxy-3-[(2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)oxy]propanal?
2-hydroxy-3-[(2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)oxy]propanal has a molecular weight of 390.53 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)oxy]propanal is sourced from PubChem (CID 166153062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).