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

C20H22N2OS — CID 2876696

IUPAC3,9,9-trimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc2c(c1)NC(c1cccs1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C20H22N2OS/c1-12-6-7-13-14(9-12)22-19(17-5-4-8-24-17)18-15(21-13)10-20(2,3)11-16(18)23/h4-9,19,21-22H,10-11H2,1-3H3
InChIKeyYIDFNWAMPSEXAP-UHFFFAOYSA-N
MW338.48 g/mol
LogP5.28
Rot. Bonds1

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

3,9,9-trimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 2876696) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 3,9,9-trimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name3,9,9-trimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID2876696
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name3,9,9-trimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc2c(c1)NC(c1cccs1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C20H22N2OS/c1-12-6-7-13-14(9-12)22-19(17-5-4-8-24-17)18-15(21-13)10-20(2,3)11-16(18)23/h4-9,19,21-22H,10-11H2,1-3H3
InChIKeyYIDFNWAMPSEXAP-UHFFFAOYSA-N
XLogP5.28
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.48
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,9,9-trimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 3,9,9-trimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 2876696) is 3,9,9-trimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 3,9,9-trimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 3,9,9-trimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is Cc1ccc2c(c1)NC(c1cccs1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 3,9,9-trimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is YIDFNWAMPSEXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-12-6-7-13-14(9-12)22-19(17-5-4-8-24-17)18-15(21-13)10-20(2,3)11-16(18)23/h4-9,19,21-22H,10-11H2,1-3H3.
What are the key properties of 3,9,9-trimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
3,9,9-trimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 338.48 g/mol, XLogP of 5.28, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,9-trimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2876696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).