[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3,4-dihydroxypiperidine-1-carboxylate

About [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3,4-dihydroxypiperidine-1-carboxylate

[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3,4-dihydroxypiperidine-1-carboxylate (PubChem CID 24769070) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3,4-dihydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Name	[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3,4-dihydroxypiperidine-1-carboxylate
PubChem CID	24769070
Molecular Formula	C23H24N4O5S
Molecular Weight	468.54 g/mol
Exact Mass	468.15
IUPAC Name	[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3,4-dihydroxypiperidine-1-carboxylate
SMILES	N#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)N1CCC(O)C(O)C1)C2
InChI	InChI=1S/C23H24N4O5S/c24-11-17-16-5-4-15(32-23(31)27-9-7-18(28)19(29)13-27)10-20(16)33-22(17)26-21(30)6-3-14-2-1-8-25-12-14/h1-3,6,8,12,15,18-19,28-29H,4-5,7,9-10,13H2,(H,26,30)/b6-3+
InChIKey	RTCLBDYGTKVXJX-ZZXKWVIFSA-N
XLogP	2.09
TPSA	135.78 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.54
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3,4-dihydroxypiperidine-1-carboxylate?

The IUPAC name of [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3,4-dihydroxypiperidine-1-carboxylate (CID 24769070) is [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3,4-dihydroxypiperidine-1-carboxylate.

What is the SMILES notation for [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3,4-dihydroxypiperidine-1-carboxylate?

The canonical SMILES for [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3,4-dihydroxypiperidine-1-carboxylate is N#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)N1CCC(O)C(O)C1)C2.

What is the InChIKey of [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3,4-dihydroxypiperidine-1-carboxylate?

The InChIKey is RTCLBDYGTKVXJX-ZZXKWVIFSA-N. The full InChI is InChI=1S/C23H24N4O5S/c24-11-17-16-5-4-15(32-23(31)27-9-7-18(28)19(29)13-27)10-20(16)33-22(17)26-21(30)6-3-14-2-1-8-25-12-14/h1-3,6,8,12,15,18-19,28-29H,4-5,7,9-10,13H2,(H,26,30)/b6-3+.

What are the key properties of [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3,4-dihydroxypiperidine-1-carboxylate?

[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3,4-dihydroxypiperidine-1-carboxylate has a molecular weight of 468.54 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3,4-dihydroxypiperidine-1-carboxylate is sourced from PubChem (CID 24769070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).