[3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate

C24H26N4O3S — CID 24769127

IUPAC[3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate
SMILESCc1ccncc1/C=C/C(=O)Nc1sc2c(c1C#N)CCC(COC(=O)N1CCCC1)C2
InChIInChI=1S/C24H26N4O3S/c1-16-8-9-26-14-18(16)5-7-22(29)27-23-20(13-25)19-6-4-17(12-21(19)32-23)15-31-24(30)28-10-2-3-11-28/h5,7-9,14,17H,2-4,6,10-12,15H2,1H3,(H,27,29)/b7-5+
InChIKeyCNEARZSLKHMRMS-FNORWQNLSA-N
MW450.56 g/mol
LogP4.31
Rot. Bonds5

About [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate

[3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate (PubChem CID 24769127) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate
PubChem CID24769127
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name[3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate
SMILESCc1ccncc1/C=C/C(=O)Nc1sc2c(c1C#N)CCC(COC(=O)N1CCCC1)C2
InChIInChI=1S/C24H26N4O3S/c1-16-8-9-26-14-18(16)5-7-22(29)27-23-20(13-25)19-6-4-17(12-21(19)32-23)15-31-24(30)28-10-2-3-11-28/h5,7-9,14,17H,2-4,6,10-12,15H2,1H3,(H,27,29)/b7-5+
InChIKeyCNEARZSLKHMRMS-FNORWQNLSA-N
XLogP4.31
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate?
The IUPAC name of [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate (CID 24769127) is [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate.
What is the SMILES notation for [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate?
The canonical SMILES for [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate is Cc1ccncc1/C=C/C(=O)Nc1sc2c(c1C#N)CCC(COC(=O)N1CCCC1)C2.
What is the InChIKey of [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate?
The InChIKey is CNEARZSLKHMRMS-FNORWQNLSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-16-8-9-26-14-18(16)5-7-22(29)27-23-20(13-25)19-6-4-17(12-21(19)32-23)15-31-24(30)28-10-2-3-11-28/h5,7-9,14,17H,2-4,6,10-12,15H2,1H3,(H,27,29)/b7-5+.
What are the key properties of [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate?
[3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate has a molecular weight of 450.56 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate is sourced from PubChem (CID 24769127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).