1-(2-methoxyethyl)-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one

C18H22N2O3S — CID 97390054

IUPAC1-(2-methoxyethyl)-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
SMILESCOCCn1c2c(ccc1=O)CCN(C(=O)Cc1ccsc1)CC2
InChIInChI=1S/C18H22N2O3S/c1-23-10-9-20-16-5-8-19(7-4-15(16)2-3-17(20)21)18(22)12-14-6-11-24-13-14/h2-3,6,11,13H,4-5,7-10,12H2,1H3
InChIKeyXSBZQGXOUVWYJP-UHFFFAOYSA-N
MW346.45 g/mol
LogP1.73
Rot. Bonds5

About 1-(2-methoxyethyl)-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one

1-(2-methoxyethyl)-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one (PubChem CID 97390054) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one.

Molecular Properties

Compound Name1-(2-methoxyethyl)-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
PubChem CID97390054
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name1-(2-methoxyethyl)-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
SMILESCOCCn1c2c(ccc1=O)CCN(C(=O)Cc1ccsc1)CC2
InChIInChI=1S/C18H22N2O3S/c1-23-10-9-20-16-5-8-19(7-4-15(16)2-3-17(20)21)18(22)12-14-6-11-24-13-14/h2-3,6,11,13H,4-5,7-10,12H2,1H3
InChIKeyXSBZQGXOUVWYJP-UHFFFAOYSA-N
XLogP1.73
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The IUPAC name of 1-(2-methoxyethyl)-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one (CID 97390054) is 1-(2-methoxyethyl)-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one.
What is the SMILES notation for 1-(2-methoxyethyl)-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The canonical SMILES for 1-(2-methoxyethyl)-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one is COCCn1c2c(ccc1=O)CCN(C(=O)Cc1ccsc1)CC2.
What is the InChIKey of 1-(2-methoxyethyl)-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The InChIKey is XSBZQGXOUVWYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-23-10-9-20-16-5-8-19(7-4-15(16)2-3-17(20)21)18(22)12-14-6-11-24-13-14/h2-3,6,11,13H,4-5,7-10,12H2,1H3.
What are the key properties of 1-(2-methoxyethyl)-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
1-(2-methoxyethyl)-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one has a molecular weight of 346.45 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one is sourced from PubChem (CID 97390054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).