(6aR,7S)-2-(5-chloro-2-methoxyphenyl)-7-ethylsulfanyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C21H21ClN2O3S — CID 11866022

IUPAC(6aR,7S)-2-(5-chloro-2-methoxyphenyl)-7-ethylsulfanyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCCS[C@H]1CCN2C(=O)c3cc(-c4cc(Cl)ccc4OC)ccc3NC(=O)[C@H]12
InChIInChI=1S/C21H21ClN2O3S/c1-3-28-18-8-9-24-19(18)20(25)23-16-6-4-12(10-15(16)21(24)26)14-11-13(22)5-7-17(14)27-2/h4-7,10-11,18-19H,3,8-9H2,1-2H3,(H,23,25)/t18-,19-/m0/s1
InChIKeyWELGBWZFFXIPFI-OALUTQOASA-N
MW416.93 g/mol
LogP4.30
Rot. Bonds4

About (6aR,7S)-2-(5-chloro-2-methoxyphenyl)-7-ethylsulfanyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

(6aR,7S)-2-(5-chloro-2-methoxyphenyl)-7-ethylsulfanyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 11866022) has the molecular formula C21H21ClN2O3S and a molecular weight of 416.93 g/mol. Its IUPAC name is (6aR,7S)-2-(5-chloro-2-methoxyphenyl)-7-ethylsulfanyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name(6aR,7S)-2-(5-chloro-2-methoxyphenyl)-7-ethylsulfanyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID11866022
Molecular FormulaC21H21ClN2O3S
Molecular Weight416.93 g/mol
Exact Mass416.10
IUPAC Name(6aR,7S)-2-(5-chloro-2-methoxyphenyl)-7-ethylsulfanyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCCS[C@H]1CCN2C(=O)c3cc(-c4cc(Cl)ccc4OC)ccc3NC(=O)[C@H]12
InChIInChI=1S/C21H21ClN2O3S/c1-3-28-18-8-9-24-19(18)20(25)23-16-6-4-12(10-15(16)21(24)26)14-11-13(22)5-7-17(14)27-2/h4-7,10-11,18-19H,3,8-9H2,1-2H3,(H,23,25)/t18-,19-/m0/s1
InChIKeyWELGBWZFFXIPFI-OALUTQOASA-N
XLogP4.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6aR,7S)-2-(5-chloro-2-methoxyphenyl)-7-ethylsulfanyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of (6aR,7S)-2-(5-chloro-2-methoxyphenyl)-7-ethylsulfanyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 11866022) is (6aR,7S)-2-(5-chloro-2-methoxyphenyl)-7-ethylsulfanyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for (6aR,7S)-2-(5-chloro-2-methoxyphenyl)-7-ethylsulfanyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for (6aR,7S)-2-(5-chloro-2-methoxyphenyl)-7-ethylsulfanyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is CCS[C@H]1CCN2C(=O)c3cc(-c4cc(Cl)ccc4OC)ccc3NC(=O)[C@H]12.
What is the InChIKey of (6aR,7S)-2-(5-chloro-2-methoxyphenyl)-7-ethylsulfanyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is WELGBWZFFXIPFI-OALUTQOASA-N. The full InChI is InChI=1S/C21H21ClN2O3S/c1-3-28-18-8-9-24-19(18)20(25)23-16-6-4-12(10-15(16)21(24)26)14-11-13(22)5-7-17(14)27-2/h4-7,10-11,18-19H,3,8-9H2,1-2H3,(H,23,25)/t18-,19-/m0/s1.
What are the key properties of (6aR,7S)-2-(5-chloro-2-methoxyphenyl)-7-ethylsulfanyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
(6aR,7S)-2-(5-chloro-2-methoxyphenyl)-7-ethylsulfanyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 416.93 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7S)-2-(5-chloro-2-methoxyphenyl)-7-ethylsulfanyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 11866022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).