2,3,9,9-tetramethyl-6-thiophen-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C21H24N2OS — CID 2879787

IUPAC2,3,9,9-tetramethyl-6-thiophen-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1cc2c(cc1C)NC(c1ccsc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C21H24N2OS/c1-12-7-15-16(8-13(12)2)23-20(14-5-6-25-11-14)19-17(22-15)9-21(3,4)10-18(19)24/h5-8,11,20,22-23H,9-10H2,1-4H3
InChIKeyAMXSIBYJARBMKM-UHFFFAOYSA-N
MW352.50 g/mol
LogP5.59
Rot. Bonds1

About 2,3,9,9-tetramethyl-6-thiophen-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

2,3,9,9-tetramethyl-6-thiophen-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 2879787) has the molecular formula C21H24N2OS and a molecular weight of 352.50 g/mol. Its IUPAC name is 2,3,9,9-tetramethyl-6-thiophen-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name2,3,9,9-tetramethyl-6-thiophen-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID2879787
Molecular FormulaC21H24N2OS
Molecular Weight352.50 g/mol
Exact Mass352.16
IUPAC Name2,3,9,9-tetramethyl-6-thiophen-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1cc2c(cc1C)NC(c1ccsc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C21H24N2OS/c1-12-7-15-16(8-13(12)2)23-20(14-5-6-25-11-14)19-17(22-15)9-21(3,4)10-18(19)24/h5-8,11,20,22-23H,9-10H2,1-4H3
InChIKeyAMXSIBYJARBMKM-UHFFFAOYSA-N
XLogP5.59
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.50
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,3,9,9-tetramethyl-6-thiophen-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

3-(3,4-Dimethylanilino)-1-thiophen-2-yl-1-propanone
CID 855037
11-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2897302
3-methyl-6-(2-methylsulfanylphenyl)spiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one
CID 45267305
3,9,9-trimethyl-6-(2-methylsulfanylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 45269883
3-methyl-6-[2-(trifluoromethylsulfanyl)phenyl]spiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one
CID 45273329
2,3,4,5,10,11-Hexahydro-3,3-dimethyl-11-(2-thienyl)-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2841634
AK-968/14001141
CID 2876696
11-(3-fluorophenyl)-3-(thiophen-2-yl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2936592
3-(thiophen-2-yl)-11-[3-(trifluoromethyl)phenyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 3143560
6-(5-chlorothiophen-2-yl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2926935
6-(4-Methylsulfanylphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2927121
9,9-Dimethyl-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2860519

Frequently Asked Questions

What is the IUPAC name of 2,3,9,9-tetramethyl-6-thiophen-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 2,3,9,9-tetramethyl-6-thiophen-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 2879787) is 2,3,9,9-tetramethyl-6-thiophen-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 2,3,9,9-tetramethyl-6-thiophen-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 2,3,9,9-tetramethyl-6-thiophen-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is Cc1cc2c(cc1C)NC(c1ccsc1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 2,3,9,9-tetramethyl-6-thiophen-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is AMXSIBYJARBMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2OS/c1-12-7-15-16(8-13(12)2)23-20(14-5-6-25-11-14)19-17(22-15)9-21(3,4)10-18(19)24/h5-8,11,20,22-23H,9-10H2,1-4H3.
What are the key properties of 2,3,9,9-tetramethyl-6-thiophen-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
2,3,9,9-tetramethyl-6-thiophen-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 352.50 g/mol, XLogP of 5.59, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,9,9-tetramethyl-6-thiophen-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2879787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).