(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C27H25N3O4S — CID 59604993

IUPAC(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc5c(c3)CCCS5(=O)=O)CCO4)cc2[nH]1
InChIInChI=1S/C27H25N3O4S/c1-17-28-23-7-4-19(15-24(23)29-17)18-5-8-25-22(13-18)16-30(10-11-34-25)27(31)21-6-9-26-20(14-21)3-2-12-35(26,32)33/h4-9,13-15H,2-3,10-12,16H2,1H3,(H,28,29)
InChIKeyUHVBDIRDHSBXRV-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.29
Rot. Bonds2

About (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 59604993) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID59604993
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Name(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc5c(c3)CCCS5(=O)=O)CCO4)cc2[nH]1
InChIInChI=1S/C27H25N3O4S/c1-17-28-23-7-4-19(15-24(23)29-17)18-5-8-25-22(13-18)16-30(10-11-34-25)27(31)21-6-9-26-20(14-21)3-2-12-35(26,32)33/h4-9,13-15H,2-3,10-12,16H2,1H3,(H,28,29)
InChIKeyUHVBDIRDHSBXRV-UHFFFAOYSA-N
XLogP4.29
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 59604993) is (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is Cc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc5c(c3)CCCS5(=O)=O)CCO4)cc2[nH]1.
What is the InChIKey of (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is UHVBDIRDHSBXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-17-28-23-7-4-19(15-24(23)29-17)18-5-8-25-22(13-18)16-30(10-11-34-25)27(31)21-6-9-26-20(14-21)3-2-12-35(26,32)33/h4-9,13-15H,2-3,10-12,16H2,1H3,(H,28,29).
What are the key properties of (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 487.58 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 59604993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).