2,3-dimethoxy-8-thiophen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C18H16N2O3S — CID 85114468

IUPAC2,3-dimethoxy-8-thiophen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OC)C(=O)N1C=C(c3cccs3)CC1C=N2
InChIInChI=1S/C18H16N2O3S/c1-22-15-7-13-14(8-16(15)23-2)19-9-12-6-11(10-20(12)18(13)21)17-4-3-5-24-17/h3-5,7-10,12H,6H2,1-2H3
InChIKeyFTFYXYWKEOBILW-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.74
Rot. Bonds3

About 2,3-dimethoxy-8-thiophen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

2,3-dimethoxy-8-thiophen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 85114468) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 2,3-dimethoxy-8-thiophen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name2,3-dimethoxy-8-thiophen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID85114468
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name2,3-dimethoxy-8-thiophen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OC)C(=O)N1C=C(c3cccs3)CC1C=N2
InChIInChI=1S/C18H16N2O3S/c1-22-15-7-13-14(8-16(15)23-2)19-9-12-6-11(10-20(12)18(13)21)17-4-3-5-24-17/h3-5,7-10,12H,6H2,1-2H3
InChIKeyFTFYXYWKEOBILW-UHFFFAOYSA-N
XLogP3.74
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6aS)-2,3-dimethoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2,3-dimethoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2,3-dimethoxy-8-phenyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 157379379
4-[(6aS)-2,3-dimethoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzonitrile
CID 46907329
(6aS)-2,3-dimethoxy-8-[3-(trifluoromethoxy)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 46907372
(6aS)-8-(1H-indol-5-yl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 46907449
3-(2,2-dimethylpropoxy)-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 145157713
(6aS)-3-[3-[[(6aS)-2-methyl-8-(4-methylphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 58388864
(6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-phenyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 121323616
(6aS)-3-ethoxy-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 122489118
(6aS)-3-[3-[[(6aS)-8-(3-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 58388861
(6aS)-3-butoxy-8-(3-fluoro-4-methoxyphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 146319685
4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzaldehyde
CID 121323618
3-(3-bromopropoxy)-8-(4-ethylphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 155160741

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-8-thiophen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of 2,3-dimethoxy-8-thiophen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 85114468) is 2,3-dimethoxy-8-thiophen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for 2,3-dimethoxy-8-thiophen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for 2,3-dimethoxy-8-thiophen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OC)C(=O)N1C=C(c3cccs3)CC1C=N2.
What is the InChIKey of 2,3-dimethoxy-8-thiophen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is FTFYXYWKEOBILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-22-15-7-13-14(8-16(15)23-2)19-9-12-6-11(10-20(12)18(13)21)17-4-3-5-24-17/h3-5,7-10,12H,6H2,1-2H3.
What are the key properties of 2,3-dimethoxy-8-thiophen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
2,3-dimethoxy-8-thiophen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 340.40 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-8-thiophen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 85114468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).