(1R,9S)-5-(1-benzothiophen-2-yl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C26H28N2O2S — CID 11911962

IUPAC(1R,9S)-5-(1-benzothiophen-2-yl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(C1CCCCC1)N1C[C@@H]2C[C@H](C1)c1ccc(-c3cc4ccccc4s3)c(=O)n1C2
InChIInChI=1S/C26H28N2O2S/c29-25(18-6-2-1-3-7-18)27-14-17-12-20(16-27)22-11-10-21(26(30)28(22)15-17)24-13-19-8-4-5-9-23(19)31-24/h4-5,8-11,13,17-18,20H,1-3,6-7,12,14-16H2/t17-,20+/m0/s1
InChIKeyCZBDKNHDHLSSOT-FXAWDEMLSA-N
MW432.59 g/mol
LogP5.26
Rot. Bonds2

About (1R,9S)-5-(1-benzothiophen-2-yl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-(1-benzothiophen-2-yl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 11911962) has the molecular formula C26H28N2O2S and a molecular weight of 432.59 g/mol. Its IUPAC name is (1R,9S)-5-(1-benzothiophen-2-yl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-(1-benzothiophen-2-yl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID11911962
Molecular FormulaC26H28N2O2S
Molecular Weight432.59 g/mol
Exact Mass432.19
IUPAC Name(1R,9S)-5-(1-benzothiophen-2-yl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(C1CCCCC1)N1C[C@@H]2C[C@H](C1)c1ccc(-c3cc4ccccc4s3)c(=O)n1C2
InChIInChI=1S/C26H28N2O2S/c29-25(18-6-2-1-3-7-18)27-14-17-12-20(16-27)22-11-10-21(26(30)28(22)15-17)24-13-19-8-4-5-9-23(19)31-24/h4-5,8-11,13,17-18,20H,1-3,6-7,12,14-16H2/t17-,20+/m0/s1
InChIKeyCZBDKNHDHLSSOT-FXAWDEMLSA-N
XLogP5.26
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,9S)-5-(1-benzothiophen-2-yl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-(1-benzothiophen-2-yl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-(1-benzothiophen-2-yl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 11911962) is (1R,9S)-5-(1-benzothiophen-2-yl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-(1-benzothiophen-2-yl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-(1-benzothiophen-2-yl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(C1CCCCC1)N1C[C@@H]2C[C@H](C1)c1ccc(-c3cc4ccccc4s3)c(=O)n1C2.
What is the InChIKey of (1R,9S)-5-(1-benzothiophen-2-yl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is CZBDKNHDHLSSOT-FXAWDEMLSA-N. The full InChI is InChI=1S/C26H28N2O2S/c29-25(18-6-2-1-3-7-18)27-14-17-12-20(16-27)22-11-10-21(26(30)28(22)15-17)24-13-19-8-4-5-9-23(19)31-24/h4-5,8-11,13,17-18,20H,1-3,6-7,12,14-16H2/t17-,20+/m0/s1.
What are the key properties of (1R,9S)-5-(1-benzothiophen-2-yl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-(1-benzothiophen-2-yl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 432.59 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-(1-benzothiophen-2-yl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 11911962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).