6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid

C31H38F3N3O5S — CID 11204357

IUPAC6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCN1CCCC(CN(C)C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3sc(C(=O)O)cc32)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H37N3O3S.C2HF3O2/c1-30-15-9-10-20(17-30)18-31(2)25(33)19-32-23-16-24(29(34)35)36-28(23)26(21-11-5-3-6-12-21)27(32)22-13-7-4-8-14-22;3-2(4,5)1(6)7/h4,7-8,13-14,16,20-21H,3,5-6,9-12,15,17-19H2,1-2H3,(H,34,35);(H,6,7)
InChIKeyDRQDICZVPVQVIM-UHFFFAOYSA-N
MW621.72 g/mol
LogP6.55
Rot. Bonds7

About 6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid

6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 11204357) has the molecular formula C31H38F3N3O5S and a molecular weight of 621.72 g/mol. Its IUPAC name is 6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID11204357
Molecular FormulaC31H38F3N3O5S
Molecular Weight621.72 g/mol
Exact Mass621.25
IUPAC Name6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCN1CCCC(CN(C)C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3sc(C(=O)O)cc32)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H37N3O3S.C2HF3O2/c1-30-15-9-10-20(17-30)18-31(2)25(33)19-32-23-16-24(29(34)35)36-28(23)26(21-11-5-3-6-12-21)27(32)22-13-7-4-8-14-22;3-2(4,5)1(6)7/h4,7-8,13-14,16,20-21H,3,5-6,9-12,15,17-19H2,1-2H3,(H,34,35);(H,6,7)
InChIKeyDRQDICZVPVQVIM-UHFFFAOYSA-N
XLogP6.55
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.72
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 11204357) is 6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid is CN1CCCC(CN(C)C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3sc(C(=O)O)cc32)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is DRQDICZVPVQVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O3S.C2HF3O2/c1-30-15-9-10-20(17-30)18-31(2)25(33)19-32-23-16-24(29(34)35)36-28(23)26(21-11-5-3-6-12-21)27(32)22-13-7-4-8-14-22;3-2(4,5)1(6)7/h4,7-8,13-14,16,20-21H,3,5-6,9-12,15,17-19H2,1-2H3,(H,34,35);(H,6,7).
What are the key properties of 6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid?
6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 621.72 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11204357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).