(1R,9S)-3-(1-benzothiophen-2-yl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H24N2O3S2 — CID 162883639

IUPAC(1R,9S)-3-(1-benzothiophen-2-yl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCCS(=O)(=O)N1C[C@H]2C[C@H](C1)c1c(-c3cc4ccccc4s3)ccc(=O)n1C2
InChIInChI=1S/C22H24N2O3S2/c1-2-9-29(26,27)23-12-15-10-17(14-23)22-18(7-8-21(25)24(22)13-15)20-11-16-5-3-4-6-19(16)28-20/h3-8,11,15,17H,2,9-10,12-14H2,1H3/t15-,17-/m1/s1
InChIKeyXLNSQOCPGRAXJO-NVXWUHKLSA-N
MW428.58 g/mol
LogP3.89
Rot. Bonds4

About (1R,9S)-3-(1-benzothiophen-2-yl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-3-(1-benzothiophen-2-yl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 162883639) has the molecular formula C22H24N2O3S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is (1R,9S)-3-(1-benzothiophen-2-yl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-3-(1-benzothiophen-2-yl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID162883639
Molecular FormulaC22H24N2O3S2
Molecular Weight428.58 g/mol
Exact Mass428.12
IUPAC Name(1R,9S)-3-(1-benzothiophen-2-yl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCCS(=O)(=O)N1C[C@H]2C[C@H](C1)c1c(-c3cc4ccccc4s3)ccc(=O)n1C2
InChIInChI=1S/C22H24N2O3S2/c1-2-9-29(26,27)23-12-15-10-17(14-23)22-18(7-8-21(25)24(22)13-15)20-11-16-5-3-4-6-19(16)28-20/h3-8,11,15,17H,2,9-10,12-14H2,1H3/t15-,17-/m1/s1
InChIKeyXLNSQOCPGRAXJO-NVXWUHKLSA-N
XLogP3.89
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-3-(1-benzothiophen-2-yl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-3-(1-benzothiophen-2-yl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 162883639) is (1R,9S)-3-(1-benzothiophen-2-yl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-3-(1-benzothiophen-2-yl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-3-(1-benzothiophen-2-yl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CCCS(=O)(=O)N1C[C@H]2C[C@H](C1)c1c(-c3cc4ccccc4s3)ccc(=O)n1C2.
What is the InChIKey of (1R,9S)-3-(1-benzothiophen-2-yl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is XLNSQOCPGRAXJO-NVXWUHKLSA-N. The full InChI is InChI=1S/C22H24N2O3S2/c1-2-9-29(26,27)23-12-15-10-17(14-23)22-18(7-8-21(25)24(22)13-15)20-11-16-5-3-4-6-19(16)28-20/h3-8,11,15,17H,2,9-10,12-14H2,1H3/t15-,17-/m1/s1.
What are the key properties of (1R,9S)-3-(1-benzothiophen-2-yl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-3-(1-benzothiophen-2-yl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 428.58 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-3-(1-benzothiophen-2-yl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 162883639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).