2-[7-chloro-5-(2,6-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid

C19H20ClN3O4S — CID 68919343

IUPAC2-[7-chloro-5-(2,6-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid
SMILESCOc1cccc(OC)c1C1SC(CC(=O)O)C(NN)=Nc2ccc(Cl)cc21
InChIInChI=1S/C19H20ClN3O4S/c1-26-13-4-3-5-14(27-2)17(13)18-11-8-10(20)6-7-12(11)22-19(23-21)15(28-18)9-16(24)25/h3-8,15,18H,9,21H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyOSCQQFFIIDIXKY-UHFFFAOYSA-N
MW421.91 g/mol
LogP3.53
Rot. Bonds5

About 2-[7-chloro-5-(2,6-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid

2-[7-chloro-5-(2,6-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid (PubChem CID 68919343) has the molecular formula C19H20ClN3O4S and a molecular weight of 421.91 g/mol. Its IUPAC name is 2-[7-chloro-5-(2,6-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-chloro-5-(2,6-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid
PubChem CID68919343
Molecular FormulaC19H20ClN3O4S
Molecular Weight421.91 g/mol
Exact Mass421.09
IUPAC Name2-[7-chloro-5-(2,6-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid
SMILESCOc1cccc(OC)c1C1SC(CC(=O)O)C(NN)=Nc2ccc(Cl)cc21
InChIInChI=1S/C19H20ClN3O4S/c1-26-13-4-3-5-14(27-2)17(13)18-11-8-10(20)6-7-12(11)22-19(23-21)15(28-18)9-16(24)25/h3-8,15,18H,9,21H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyOSCQQFFIIDIXKY-UHFFFAOYSA-N
XLogP3.53
TPSA106.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[7-chloro-5-(2,6-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid with MolForge

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Related Compounds

2-[(3S,5R)-7-chloro-5-(2,6-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid
CID 87623237
2-[(4S,6R)-8-chloro-6-(2,6-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid
CID 68916355
methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate
CID 68921269
2-[(5S)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid
CID 143455449
2-[7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid
CID 68919061
2-[(4S,6S)-8-chloro-6-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid
CID 68916266
2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-9-methoxy-3,5-dihydro-4,1-benzothiazepin-3-yl]-3-methylbutanoic acid
CID 68916831
2-[(4S,6R)-8-chloro-6-(6-fluoro-2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid
CID 68919795
2-[7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1,4-benzothiazepin-3-yl]acetic acid
CID 69155873
propan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate
CID 68924800
ethyl 2-[(3S,5R)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate
CID 87623660
propan-2-yl 2-[7-chloro-5-(2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate
CID 68924151

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-5-(2,6-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid?
The IUPAC name of 2-[7-chloro-5-(2,6-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid (CID 68919343) is 2-[7-chloro-5-(2,6-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[7-chloro-5-(2,6-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid?
The canonical SMILES for 2-[7-chloro-5-(2,6-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid is COc1cccc(OC)c1C1SC(CC(=O)O)C(NN)=Nc2ccc(Cl)cc21.
What is the InChIKey of 2-[7-chloro-5-(2,6-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid?
The InChIKey is OSCQQFFIIDIXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4S/c1-26-13-4-3-5-14(27-2)17(13)18-11-8-10(20)6-7-12(11)22-19(23-21)15(28-18)9-16(24)25/h3-8,15,18H,9,21H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-[7-chloro-5-(2,6-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid?
2-[7-chloro-5-(2,6-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid has a molecular weight of 421.91 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-5-(2,6-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid is sourced from PubChem (CID 68919343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).