[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-thiophen-2-ylphenyl)methanone

C26H25N3OS — CID 22405325

IUPAC[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-thiophen-2-ylphenyl)methanone
SMILESCN(C)Cc1ccc2n1Cc1ccccc1N(C(=O)c1ccc(-c3cccs3)cc1)C2
InChIInChI=1S/C26H25N3OS/c1-27(2)17-22-13-14-23-18-29(24-7-4-3-6-21(24)16-28(22)23)26(30)20-11-9-19(10-12-20)25-8-5-15-31-25/h3-15H,16-18H2,1-2H3
InChIKeySPXPNUZPKUVJLB-UHFFFAOYSA-N
MW427.57 g/mol
LogP5.49
Rot. Bonds4

About [9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-thiophen-2-ylphenyl)methanone

[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-thiophen-2-ylphenyl)methanone (PubChem CID 22405325) has the molecular formula C26H25N3OS and a molecular weight of 427.57 g/mol. Its IUPAC name is [9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-thiophen-2-ylphenyl)methanone.

Molecular Properties

Compound Name[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-thiophen-2-ylphenyl)methanone
PubChem CID22405325
Molecular FormulaC26H25N3OS
Molecular Weight427.57 g/mol
Exact Mass427.17
IUPAC Name[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-thiophen-2-ylphenyl)methanone
SMILESCN(C)Cc1ccc2n1Cc1ccccc1N(C(=O)c1ccc(-c3cccs3)cc1)C2
InChIInChI=1S/C26H25N3OS/c1-27(2)17-22-13-14-23-18-29(24-7-4-3-6-21(24)16-28(22)23)26(30)20-11-9-19(10-12-20)25-8-5-15-31-25/h3-15H,16-18H2,1-2H3
InChIKeySPXPNUZPKUVJLB-UHFFFAOYSA-N
XLogP5.49
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-thiophen-2-ylphenyl)methanone?
The IUPAC name of [9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-thiophen-2-ylphenyl)methanone (CID 22405325) is [9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-thiophen-2-ylphenyl)methanone.
What is the SMILES notation for [9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-thiophen-2-ylphenyl)methanone?
The canonical SMILES for [9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-thiophen-2-ylphenyl)methanone is CN(C)Cc1ccc2n1Cc1ccccc1N(C(=O)c1ccc(-c3cccs3)cc1)C2.
What is the InChIKey of [9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-thiophen-2-ylphenyl)methanone?
The InChIKey is SPXPNUZPKUVJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3OS/c1-27(2)17-22-13-14-23-18-29(24-7-4-3-6-21(24)16-28(22)23)26(30)20-11-9-19(10-12-20)25-8-5-15-31-25/h3-15H,16-18H2,1-2H3.
What are the key properties of [9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-thiophen-2-ylphenyl)methanone?
[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-thiophen-2-ylphenyl)methanone has a molecular weight of 427.57 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-thiophen-2-ylphenyl)methanone is sourced from PubChem (CID 22405325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).