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

C16H18N2O2S — CID 97463959

IUPAC2-methyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESCc1nc2c(cc1C(=O)O)CCN(Cc1ccsc1)CC2
InChIInChI=1S/C16H18N2O2S/c1-11-14(16(19)20)8-13-2-5-18(6-3-15(13)17-11)9-12-4-7-21-10-12/h4,7-8,10H,2-3,5-6,9H2,1H3,(H,19,20)
InChIKeyBOUKMXRWMIGUPN-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.75
Rot. Bonds3

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

2-methyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (PubChem CID 97463959) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-methyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
PubChem CID97463959
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-methyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESCc1nc2c(cc1C(=O)O)CCN(Cc1ccsc1)CC2
InChIInChI=1S/C16H18N2O2S/c1-11-14(16(19)20)8-13-2-5-18(6-3-15(13)17-11)9-12-4-7-21-10-12/h4,7-8,10H,2-3,5-6,9H2,1H3,(H,19,20)
InChIKeyBOUKMXRWMIGUPN-UHFFFAOYSA-N
XLogP2.75
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The IUPAC name of 2-methyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (CID 97463959) is 2-methyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The canonical SMILES for 2-methyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is Cc1nc2c(cc1C(=O)O)CCN(Cc1ccsc1)CC2.
What is the InChIKey of 2-methyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The InChIKey is BOUKMXRWMIGUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-11-14(16(19)20)8-13-2-5-18(6-3-15(13)17-11)9-12-4-7-21-10-12/h4,7-8,10H,2-3,5-6,9H2,1H3,(H,19,20).
What are the key properties of 2-methyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
2-methyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid has a molecular weight of 302.40 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is sourced from PubChem (CID 97463959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).