2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzothiazepin-4-yl]prop-2-en-1-ol

C23H22ClNO3S — CID 143456046

IUPAC2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzothiazepin-4-yl]prop-2-en-1-ol
SMILESC=C(CO)[C@H]1S[C@H](c2cccc(OC)c2OC)c2cc(Cl)ccc2-n2cccc21
InChIInChI=1S/C23H22ClNO3S/c1-14(13-26)22-19-7-5-11-25(19)18-10-9-15(24)12-17(18)23(29-22)16-6-4-8-20(27-2)21(16)28-3/h4-12,22-23,26H,1,13H2,2-3H3/t22-,23-/m1/s1
InChIKeyAYLYJSIXFBZZGQ-DHIUTWEWSA-N
MW427.95 g/mol
LogP5.57
Rot. Bonds5

About 2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzothiazepin-4-yl]prop-2-en-1-ol

2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzothiazepin-4-yl]prop-2-en-1-ol (PubChem CID 143456046) has the molecular formula C23H22ClNO3S and a molecular weight of 427.95 g/mol. Its IUPAC name is 2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzothiazepin-4-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzothiazepin-4-yl]prop-2-en-1-ol
PubChem CID143456046
Molecular FormulaC23H22ClNO3S
Molecular Weight427.95 g/mol
Exact Mass427.10
IUPAC Name2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzothiazepin-4-yl]prop-2-en-1-ol
SMILESC=C(CO)[C@H]1S[C@H](c2cccc(OC)c2OC)c2cc(Cl)ccc2-n2cccc21
InChIInChI=1S/C23H22ClNO3S/c1-14(13-26)22-19-7-5-11-25(19)18-10-9-15(24)12-17(18)23(29-22)16-6-4-8-20(27-2)21(16)28-3/h4-12,22-23,26H,1,13H2,2-3H3/t22-,23-/m1/s1
InChIKeyAYLYJSIXFBZZGQ-DHIUTWEWSA-N
XLogP5.57
TPSA43.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.95
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4S,6R)-1,2,8-trichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydroimidazo[1,2-a][4,1]benzothiazepin-4-yl]ethanol
CID 68924770
2-[1,2,8-trichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydroimidazo[1,2-a][4,1]benzothiazepin-4-yl]ethanol
CID 68924772
4-(2-azidoethyl)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine
CID 76602823
2-[8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl methanesulfonate
CID 76603203
2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]acetic acid
CID 68922437
1-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]cyclopropane-1-carboxylic acid
CID 68918855
ethyl 2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]acetate
CID 68917169
N-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]-N-(2-cyanoethyl)acetamide
CID 70277760
cis-ethyl (1S,2R)-2-[[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]amino]cyclohexane-1-carboxylate
CID 86632729
2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]tetrazol-5-yl]-2-methoxyiminoacetic acid
CID 86632707
2-[2-amino-2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyliminohydrazinylidene]ethoxy]-2-methylpropanoic acid
CID 143456294
2-[(4S,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl methanesulfonate
CID 87623086

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzothiazepin-4-yl]prop-2-en-1-ol?
The IUPAC name of 2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzothiazepin-4-yl]prop-2-en-1-ol (CID 143456046) is 2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzothiazepin-4-yl]prop-2-en-1-ol.
What is the SMILES notation for 2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzothiazepin-4-yl]prop-2-en-1-ol?
The canonical SMILES for 2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzothiazepin-4-yl]prop-2-en-1-ol is C=C(CO)[C@H]1S[C@H](c2cccc(OC)c2OC)c2cc(Cl)ccc2-n2cccc21.
What is the InChIKey of 2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzothiazepin-4-yl]prop-2-en-1-ol?
The InChIKey is AYLYJSIXFBZZGQ-DHIUTWEWSA-N. The full InChI is InChI=1S/C23H22ClNO3S/c1-14(13-26)22-19-7-5-11-25(19)18-10-9-15(24)12-17(18)23(29-22)16-6-4-8-20(27-2)21(16)28-3/h4-12,22-23,26H,1,13H2,2-3H3/t22-,23-/m1/s1.
What are the key properties of 2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzothiazepin-4-yl]prop-2-en-1-ol?
2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzothiazepin-4-yl]prop-2-en-1-ol has a molecular weight of 427.95 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzothiazepin-4-yl]prop-2-en-1-ol is sourced from PubChem (CID 143456046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).