7-(cyclopropanecarbonyl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid

C18H18N2O3S — CID 97463989

IUPAC7-(cyclopropanecarbonyl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESO=C(O)c1cc2c(nc1-c1ccsc1)CCN(C(=O)C1CC1)CC2
InChIInChI=1S/C18H18N2O3S/c21-17(11-1-2-11)20-6-3-12-9-14(18(22)23)16(13-5-8-24-10-13)19-15(12)4-7-20/h5,8-11H,1-4,6-7H2,(H,22,23)
InChIKeyAPPXFZPUIUQPBG-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.85
Rot. Bonds3

About 7-(cyclopropanecarbonyl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid

7-(cyclopropanecarbonyl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (PubChem CID 97463989) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 7-(cyclopropanecarbonyl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.

Molecular Properties

Compound Name7-(cyclopropanecarbonyl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
PubChem CID97463989
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name7-(cyclopropanecarbonyl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESO=C(O)c1cc2c(nc1-c1ccsc1)CCN(C(=O)C1CC1)CC2
InChIInChI=1S/C18H18N2O3S/c21-17(11-1-2-11)20-6-3-12-9-14(18(22)23)16(13-5-8-24-10-13)19-15(12)4-7-20/h5,8-11H,1-4,6-7H2,(H,22,23)
InChIKeyAPPXFZPUIUQPBG-UHFFFAOYSA-N
XLogP2.85
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropanecarbonyl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The IUPAC name of 7-(cyclopropanecarbonyl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (CID 97463989) is 7-(cyclopropanecarbonyl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.
What is the SMILES notation for 7-(cyclopropanecarbonyl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The canonical SMILES for 7-(cyclopropanecarbonyl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is O=C(O)c1cc2c(nc1-c1ccsc1)CCN(C(=O)C1CC1)CC2.
What is the InChIKey of 7-(cyclopropanecarbonyl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The InChIKey is APPXFZPUIUQPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c21-17(11-1-2-11)20-6-3-12-9-14(18(22)23)16(13-5-8-24-10-13)19-15(12)4-7-20/h5,8-11H,1-4,6-7H2,(H,22,23).
What are the key properties of 7-(cyclopropanecarbonyl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
7-(cyclopropanecarbonyl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid has a molecular weight of 342.42 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropanecarbonyl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is sourced from PubChem (CID 97463989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).