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

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

[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2-methylpyrrolidine-1-carboxylate (PubChem CID 71125722) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name	[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2-methylpyrrolidine-1-carboxylate
PubChem CID	71125722
Molecular Formula	C23H28N4O3S
Molecular Weight	440.57 g/mol
Exact Mass	440.19
IUPAC Name	[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2-methylpyrrolidine-1-carboxylate
SMILES	CC1CCCN1C(=O)OCC1CCc2c(sc(NC(=O)/C=C/c3cccnc3)c2N)C1
InChI	InChI=1S/C23H28N4O3S/c1-15-4-3-11-27(15)23(29)30-14-17-6-8-18-19(12-17)31-22(21(18)24)26-20(28)9-7-16-5-2-10-25-13-16/h2,5,7,9-10,13,15,17H,3-4,6,8,11-12,14,24H2,1H3,(H,26,28)/b9-7+
InChIKey	SDOJXBRSDOBYQK-VQHVLOKHSA-N
XLogP	4.10
TPSA	97.55 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.57
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2-methylpyrrolidine-1-carboxylate (CID 71125722) is [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2-methylpyrrolidine-1-carboxylate.

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

The canonical SMILES for [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2-methylpyrrolidine-1-carboxylate is CC1CCCN1C(=O)OCC1CCc2c(sc(NC(=O)/C=C/c3cccnc3)c2N)C1.

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

The InChIKey is SDOJXBRSDOBYQK-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-15-4-3-11-27(15)23(29)30-14-17-6-8-18-19(12-17)31-22(21(18)24)26-20(28)9-7-16-5-2-10-25-13-16/h2,5,7,9-10,13,15,17H,3-4,6,8,11-12,14,24H2,1H3,(H,26,28)/b9-7+.

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

[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2-methylpyrrolidine-1-carboxylate has a molecular weight of 440.57 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 71125722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).