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

C24H21ClN2O4S — CID 3749875

IUPAC2-(5-chloro-2-methoxyphenyl)-7-(furan-2-ylmethylsulfanyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCOc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CCC(SCc3ccco3)C1C(=O)N2
InChIInChI=1S/C24H21ClN2O4S/c1-30-20-7-5-15(25)12-17(20)14-4-6-19-18(11-14)24(29)27-9-8-21(22(27)23(28)26-19)32-13-16-3-2-10-31-16/h2-7,10-12,21-22H,8-9,13H2,1H3,(H,26,28)
InChIKeyPFYIVZQXDSNAKZ-UHFFFAOYSA-N
MW468.96 g/mol
LogP5.08
Rot. Bonds5

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

2-(5-chloro-2-methoxyphenyl)-7-(furan-2-ylmethylsulfanyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 3749875) has the molecular formula C24H21ClN2O4S and a molecular weight of 468.96 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyphenyl)-7-(furan-2-ylmethylsulfanyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyphenyl)-7-(furan-2-ylmethylsulfanyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID3749875
Molecular FormulaC24H21ClN2O4S
Molecular Weight468.96 g/mol
Exact Mass468.09
IUPAC Name2-(5-chloro-2-methoxyphenyl)-7-(furan-2-ylmethylsulfanyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCOc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CCC(SCc3ccco3)C1C(=O)N2
InChIInChI=1S/C24H21ClN2O4S/c1-30-20-7-5-15(25)12-17(20)14-4-6-19-18(11-14)24(29)27-9-8-21(22(27)23(28)26-19)32-13-16-3-2-10-31-16/h2-7,10-12,21-22H,8-9,13H2,1H3,(H,26,28)
InChIKeyPFYIVZQXDSNAKZ-UHFFFAOYSA-N
XLogP5.08
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.96
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyphenyl)-7-(furan-2-ylmethylsulfanyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of 2-(5-chloro-2-methoxyphenyl)-7-(furan-2-ylmethylsulfanyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 3749875) is 2-(5-chloro-2-methoxyphenyl)-7-(furan-2-ylmethylsulfanyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for 2-(5-chloro-2-methoxyphenyl)-7-(furan-2-ylmethylsulfanyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for 2-(5-chloro-2-methoxyphenyl)-7-(furan-2-ylmethylsulfanyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CCC(SCc3ccco3)C1C(=O)N2.
What is the InChIKey of 2-(5-chloro-2-methoxyphenyl)-7-(furan-2-ylmethylsulfanyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is PFYIVZQXDSNAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O4S/c1-30-20-7-5-15(25)12-17(20)14-4-6-19-18(11-14)24(29)27-9-8-21(22(27)23(28)26-19)32-13-16-3-2-10-31-16/h2-7,10-12,21-22H,8-9,13H2,1H3,(H,26,28).
What are the key properties of 2-(5-chloro-2-methoxyphenyl)-7-(furan-2-ylmethylsulfanyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
2-(5-chloro-2-methoxyphenyl)-7-(furan-2-ylmethylsulfanyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 468.96 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyphenyl)-7-(furan-2-ylmethylsulfanyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 3749875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).