2-[4-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]acetaldehyde

C18H19NO3S — CID 89058293

IUPAC2-[4-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]acetaldehyde
SMILESCOc1ccc(C2CC(O)N(CC=O)c3ccccc3S2)cc1
InChIInChI=1S/C18H19NO3S/c1-22-14-8-6-13(7-9-14)17-12-18(21)19(10-11-20)15-4-2-3-5-16(15)23-17/h2-9,11,17-18,21H,10,12H2,1H3
InChIKeyCAKQPCHLYCCDJC-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.26
Rot. Bonds4

About 2-[4-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]acetaldehyde

2-[4-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]acetaldehyde (PubChem CID 89058293) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 2-[4-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]acetaldehyde
PubChem CID89058293
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name2-[4-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]acetaldehyde
SMILESCOc1ccc(C2CC(O)N(CC=O)c3ccccc3S2)cc1
InChIInChI=1S/C18H19NO3S/c1-22-14-8-6-13(7-9-14)17-12-18(21)19(10-11-20)15-4-2-3-5-16(15)23-17/h2-9,11,17-18,21H,10,12H2,1H3
InChIKeyCAKQPCHLYCCDJC-UHFFFAOYSA-N
XLogP3.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]acetaldehyde?
The IUPAC name of 2-[4-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]acetaldehyde (CID 89058293) is 2-[4-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]acetaldehyde.
What is the SMILES notation for 2-[4-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]acetaldehyde?
The canonical SMILES for 2-[4-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]acetaldehyde is COc1ccc(C2CC(O)N(CC=O)c3ccccc3S2)cc1.
What is the InChIKey of 2-[4-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]acetaldehyde?
The InChIKey is CAKQPCHLYCCDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-22-14-8-6-13(7-9-14)17-12-18(21)19(10-11-20)15-4-2-3-5-16(15)23-17/h2-9,11,17-18,21H,10,12H2,1H3.
What are the key properties of 2-[4-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]acetaldehyde?
2-[4-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]acetaldehyde has a molecular weight of 329.42 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]acetaldehyde is sourced from PubChem (CID 89058293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).