(6R,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C21H18N2OS2 — CID 1140509

IUPAC(6R,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cccs1)Nc1ccccc1N2
InChIInChI=1S/C21H18N2OS2/c24-17-12-13(18-7-3-9-25-18)11-16-20(17)21(19-8-4-10-26-19)23-15-6-2-1-5-14(15)22-16/h1-10,13,21-23H,11-12H2/t13-,21-/m0/s1
InChIKeyDWQCXGIDZWLKIY-ZSEKCTLFSA-N
MW378.52 g/mol
LogP5.79
Rot. Bonds2

About (6R,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6R,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1140509) has the molecular formula C21H18N2OS2 and a molecular weight of 378.52 g/mol. Its IUPAC name is (6R,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID1140509
Molecular FormulaC21H18N2OS2
Molecular Weight378.52 g/mol
Exact Mass378.09
IUPAC Name(6R,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cccs1)Nc1ccccc1N2
InChIInChI=1S/C21H18N2OS2/c24-17-12-13(18-7-3-9-25-18)11-16-20(17)21(19-8-4-10-26-19)23-15-6-2-1-5-14(15)22-16/h1-10,13,21-23H,11-12H2/t13-,21-/m0/s1
InChIKeyDWQCXGIDZWLKIY-ZSEKCTLFSA-N
XLogP5.79
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(6S,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140510
(6S,9S)-6-(5-methylthiophen-2-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7095608
6-(2-iodophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3630606
(6R,9S)-6-(2-iodophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1265124
(6S,9R)-6-(2-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1046131
(6R,9S)-6-(4-chlorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1073846
(6R,9S)-6-(4-hydroxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1094350
(6R,9S)-6-(furan-2-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7437684
(6S,9R)-6-(2,5-difluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1046159
6-(3-bromo-4-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063426
(6R,9S)-6-(4-oxochromen-3-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 27878003
(6R,9R)-6-(3,4-dimethoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140494

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1140509) is (6R,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cccs1)Nc1ccccc1N2.
What is the InChIKey of (6R,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is DWQCXGIDZWLKIY-ZSEKCTLFSA-N. The full InChI is InChI=1S/C21H18N2OS2/c24-17-12-13(18-7-3-9-25-18)11-16-20(17)21(19-8-4-10-26-19)23-15-6-2-1-5-14(15)22-16/h1-10,13,21-23H,11-12H2/t13-,21-/m0/s1.
What are the key properties of (6R,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6R,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 378.52 g/mol, XLogP of 5.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1140509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).