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

C21H23ClN2OS — CID 2926935

IUPAC6-(5-chlorothiophen-2-yl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1cc2c(cc1C)NC(c1ccc(Cl)s1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C21H23ClN2OS/c1-11-7-13-14(8-12(11)2)24-20(17-5-6-18(22)26-17)19-15(23-13)9-21(3,4)10-16(19)25/h5-8,20,23-24H,9-10H2,1-4H3
InChIKeyDXENZYXDGKOORP-UHFFFAOYSA-N
MW386.95 g/mol
LogP6.24
Rot. Bonds1

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

6-(5-chlorothiophen-2-yl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 2926935) has the molecular formula C21H23ClN2OS and a molecular weight of 386.95 g/mol. Its IUPAC name is 6-(5-chlorothiophen-2-yl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(5-chlorothiophen-2-yl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID2926935
Molecular FormulaC21H23ClN2OS
Molecular Weight386.95 g/mol
Exact Mass386.12
IUPAC Name6-(5-chlorothiophen-2-yl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1cc2c(cc1C)NC(c1ccc(Cl)s1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C21H23ClN2OS/c1-11-7-13-14(8-12(11)2)24-20(17-5-6-18(22)26-17)19-15(23-13)9-21(3,4)10-16(19)25/h5-8,20,23-24H,9-10H2,1-4H3
InChIKeyDXENZYXDGKOORP-UHFFFAOYSA-N
XLogP6.24
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.95
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chlorothiophen-2-yl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 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) is 6-(5-chlorothiophen-2-yl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(5-chlorothiophen-2-yl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(5-chlorothiophen-2-yl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is Cc1cc2c(cc1C)NC(c1ccc(Cl)s1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 6-(5-chlorothiophen-2-yl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is DXENZYXDGKOORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2OS/c1-11-7-13-14(8-12(11)2)24-20(17-5-6-18(22)26-17)19-15(23-13)9-21(3,4)10-16(19)25/h5-8,20,23-24H,9-10H2,1-4H3.
What are the key properties of 6-(5-chlorothiophen-2-yl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
6-(5-chlorothiophen-2-yl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 386.95 g/mol, XLogP of 6.24, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chlorothiophen-2-yl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2926935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).