1-methyl-7-(thiophene-3-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one

C15H16N2O2S — CID 97466779

IUPAC1-methyl-7-(thiophene-3-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
SMILESCn1c2c(ccc1=O)CCN(C(=O)c1ccsc1)CC2
InChIInChI=1S/C15H16N2O2S/c1-16-13-5-8-17(15(19)12-6-9-20-10-12)7-4-11(13)2-3-14(16)18/h2-3,6,9-10H,4-5,7-8H2,1H3
InChIKeyNPXBHHKOGUYRTE-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.69
Rot. Bonds1

About 1-methyl-7-(thiophene-3-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one

1-methyl-7-(thiophene-3-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one (PubChem CID 97466779) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-methyl-7-(thiophene-3-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one.

Molecular Properties

Compound Name1-methyl-7-(thiophene-3-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
PubChem CID97466779
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name1-methyl-7-(thiophene-3-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
SMILESCn1c2c(ccc1=O)CCN(C(=O)c1ccsc1)CC2
InChIInChI=1S/C15H16N2O2S/c1-16-13-5-8-17(15(19)12-6-9-20-10-12)7-4-11(13)2-3-14(16)18/h2-3,6,9-10H,4-5,7-8H2,1H3
InChIKeyNPXBHHKOGUYRTE-UHFFFAOYSA-N
XLogP1.69
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-(thiophene-3-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The IUPAC name of 1-methyl-7-(thiophene-3-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one (CID 97466779) is 1-methyl-7-(thiophene-3-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one.
What is the SMILES notation for 1-methyl-7-(thiophene-3-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The canonical SMILES for 1-methyl-7-(thiophene-3-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one is Cn1c2c(ccc1=O)CCN(C(=O)c1ccsc1)CC2.
What is the InChIKey of 1-methyl-7-(thiophene-3-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The InChIKey is NPXBHHKOGUYRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-16-13-5-8-17(15(19)12-6-9-20-10-12)7-4-11(13)2-3-14(16)18/h2-3,6,9-10H,4-5,7-8H2,1H3.
What are the key properties of 1-methyl-7-(thiophene-3-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
1-methyl-7-(thiophene-3-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one has a molecular weight of 288.37 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-(thiophene-3-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one is sourced from PubChem (CID 97466779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).