2,7-dioxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3-diazepane-4-carboxamide

C15H19N3O3S — CID 74240906

IUPAC2,7-dioxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3-diazepane-4-carboxamide
SMILESO=C1CCC(C(=O)NCc2csc3c2CCCC3)NC(=O)N1
InChIInChI=1S/C15H19N3O3S/c19-13-6-5-11(17-15(21)18-13)14(20)16-7-9-8-22-12-4-2-1-3-10(9)12/h8,11H,1-7H2,(H,16,20)(H2,17,18,19,21)
InChIKeyWZQDBHFRCCLWCG-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.23
Rot. Bonds3

About 2,7-dioxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3-diazepane-4-carboxamide

2,7-dioxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3-diazepane-4-carboxamide (PubChem CID 74240906) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2,7-dioxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3-diazepane-4-carboxamide.

Molecular Properties

Compound Name2,7-dioxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3-diazepane-4-carboxamide
PubChem CID74240906
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name2,7-dioxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3-diazepane-4-carboxamide
SMILESO=C1CCC(C(=O)NCc2csc3c2CCCC3)NC(=O)N1
InChIInChI=1S/C15H19N3O3S/c19-13-6-5-11(17-15(21)18-13)14(20)16-7-9-8-22-12-4-2-1-3-10(9)12/h8,11H,1-7H2,(H,16,20)(H2,17,18,19,21)
InChIKeyWZQDBHFRCCLWCG-UHFFFAOYSA-N
XLogP1.23
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,7-dioxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3-diazepane-4-carboxamide?
The IUPAC name of 2,7-dioxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3-diazepane-4-carboxamide (CID 74240906) is 2,7-dioxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3-diazepane-4-carboxamide.
What is the SMILES notation for 2,7-dioxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3-diazepane-4-carboxamide?
The canonical SMILES for 2,7-dioxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3-diazepane-4-carboxamide is O=C1CCC(C(=O)NCc2csc3c2CCCC3)NC(=O)N1.
What is the InChIKey of 2,7-dioxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3-diazepane-4-carboxamide?
The InChIKey is WZQDBHFRCCLWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c19-13-6-5-11(17-15(21)18-13)14(20)16-7-9-8-22-12-4-2-1-3-10(9)12/h8,11H,1-7H2,(H,16,20)(H2,17,18,19,21).
What are the key properties of 2,7-dioxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3-diazepane-4-carboxamide?
2,7-dioxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3-diazepane-4-carboxamide has a molecular weight of 321.40 g/mol, XLogP of 1.23, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dioxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3-diazepane-4-carboxamide is sourced from PubChem (CID 74240906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).