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

C20H20F6N2O6S — CID 118745969

IUPAC2-methyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc2c(cc1C(=O)O)CCN(Cc1ccsc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N2O2S.2C2HF3O2/c1-11-14(16(19)20)8-13-2-5-18(6-3-15(13)17-11)9-12-4-7-21-10-12;2*3-2(4,5)1(6)7/h4,7-8,10H,2-3,5-6,9H2,1H3,(H,19,20);2*(H,6,7)
InChIKeyWKRSRZQLHLKDLR-UHFFFAOYSA-N
MW530.44 g/mol
LogP4.02
Rot. Bonds3

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

2-methyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745969) has the molecular formula C20H20F6N2O6S and a molecular weight of 530.44 g/mol. Its IUPAC name is 2-methyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-methyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745969
Molecular FormulaC20H20F6N2O6S
Molecular Weight530.44 g/mol
Exact Mass530.09
IUPAC Name2-methyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc2c(cc1C(=O)O)CCN(Cc1ccsc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N2O2S.2C2HF3O2/c1-11-14(16(19)20)8-13-2-5-18(6-3-15(13)17-11)9-12-4-7-21-10-12;2*3-2(4,5)1(6)7/h4,7-8,10H,2-3,5-6,9H2,1H3,(H,19,20);2*(H,6,7)
InChIKeyWKRSRZQLHLKDLR-UHFFFAOYSA-N
XLogP4.02
TPSA128.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.44
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-methyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 118745969) is 2-methyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic 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;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-methyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is Cc1nc2c(cc1C(=O)O)CCN(Cc1ccsc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WKRSRZQLHLKDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S.2C2HF3O2/c1-11-14(16(19)20)8-13-2-5-18(6-3-15(13)17-11)9-12-4-7-21-10-12;2*3-2(4,5)1(6)7/h4,7-8,10H,2-3,5-6,9H2,1H3,(H,19,20);2*(H,6,7).
What are the key properties of 2-methyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
2-methyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 530.44 g/mol, XLogP of 4.02, 3 rotatable bonds, 3 hydrogen bond donors, and 6 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;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).