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

C25H28N4O4S — CID 24769128

IUPAC[3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxypiperidine-1-carboxylate
SMILESCc1ccncc1/C=C/C(=O)Nc1sc2c(c1C#N)CCC(COC(=O)N1CCCC(O)C1)C2
InChIInChI=1S/C25H28N4O4S/c1-16-8-9-27-13-18(16)5-7-23(31)28-24-21(12-26)20-6-4-17(11-22(20)34-24)15-33-25(32)29-10-2-3-19(30)14-29/h5,7-9,13,17,19,30H,2-4,6,10-11,14-15H2,1H3,(H,28,31)/b7-5+
InChIKeySQQSNZCWEQAONM-FNORWQNLSA-N
MW480.59 g/mol
LogP3.67
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 3-hydroxypiperidine-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 3-hydroxypiperidine-1-carboxylate (PubChem CID 24769128) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 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 3-hydroxypiperidine-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 3-hydroxypiperidine-1-carboxylate
PubChem CID24769128
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
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 3-hydroxypiperidine-1-carboxylate
SMILESCc1ccncc1/C=C/C(=O)Nc1sc2c(c1C#N)CCC(COC(=O)N1CCCC(O)C1)C2
InChIInChI=1S/C25H28N4O4S/c1-16-8-9-27-13-18(16)5-7-23(31)28-24-21(12-26)20-6-4-17(11-22(20)34-24)15-33-25(32)29-10-2-3-19(30)14-29/h5,7-9,13,17,19,30H,2-4,6,10-11,14-15H2,1H3,(H,28,31)/b7-5+
InChIKeySQQSNZCWEQAONM-FNORWQNLSA-N
XLogP3.67
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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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 3-hydroxypiperidine-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 3-hydroxypiperidine-1-carboxylate (CID 24769128) is [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxypiperidine-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 3-hydroxypiperidine-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 3-hydroxypiperidine-1-carboxylate is Cc1ccncc1/C=C/C(=O)Nc1sc2c(c1C#N)CCC(COC(=O)N1CCCC(O)C1)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 3-hydroxypiperidine-1-carboxylate?
The InChIKey is SQQSNZCWEQAONM-FNORWQNLSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-16-8-9-27-13-18(16)5-7-23(31)28-24-21(12-26)20-6-4-17(11-22(20)34-24)15-33-25(32)29-10-2-3-19(30)14-29/h5,7-9,13,17,19,30H,2-4,6,10-11,14-15H2,1H3,(H,28,31)/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 3-hydroxypiperidine-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 3-hydroxypiperidine-1-carboxylate has a molecular weight of 480.59 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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 3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 24769128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).