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

C18H23N3O2S — CID 97389807

IUPAC2-(propan-2-ylamino)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESCC(C)Nc1nc2c(cc1C(=O)O)CCN(Cc1ccsc1)CC2
InChIInChI=1S/C18H23N3O2S/c1-12(2)19-17-15(18(22)23)9-14-3-6-21(7-4-16(14)20-17)10-13-5-8-24-11-13/h5,8-9,11-12H,3-4,6-7,10H2,1-2H3,(H,19,20)(H,22,23)
InChIKeyTWCNUTFSMITLAH-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.26
Rot. Bonds5

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

2-(propan-2-ylamino)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (PubChem CID 97389807) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-(propan-2-ylamino)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.

Molecular Properties

Compound Name2-(propan-2-ylamino)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
PubChem CID97389807
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name2-(propan-2-ylamino)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESCC(C)Nc1nc2c(cc1C(=O)O)CCN(Cc1ccsc1)CC2
InChIInChI=1S/C18H23N3O2S/c1-12(2)19-17-15(18(22)23)9-14-3-6-21(7-4-16(14)20-17)10-13-5-8-24-11-13/h5,8-9,11-12H,3-4,6-7,10H2,1-2H3,(H,19,20)(H,22,23)
InChIKeyTWCNUTFSMITLAH-UHFFFAOYSA-N
XLogP3.26
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-ylamino)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The IUPAC name of 2-(propan-2-ylamino)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (CID 97389807) is 2-(propan-2-ylamino)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.
What is the SMILES notation for 2-(propan-2-ylamino)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The canonical SMILES for 2-(propan-2-ylamino)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is CC(C)Nc1nc2c(cc1C(=O)O)CCN(Cc1ccsc1)CC2.
What is the InChIKey of 2-(propan-2-ylamino)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The InChIKey is TWCNUTFSMITLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-12(2)19-17-15(18(22)23)9-14-3-6-21(7-4-16(14)20-17)10-13-5-8-24-11-13/h5,8-9,11-12H,3-4,6-7,10H2,1-2H3,(H,19,20)(H,22,23).
What are the key properties of 2-(propan-2-ylamino)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
2-(propan-2-ylamino)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid has a molecular weight of 345.47 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylamino)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is sourced from PubChem (CID 97389807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).