(E)-2-[(Z)-[4-(3-aminopropylamino)-6-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-2-methylidene-3-pyridinylidene]methyl]but-2-enenitrile

C23H27N5O2S — CID 118370274

IUPAC(E)-2-[(Z)-[4-(3-aminopropylamino)-6-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-2-methylidene-3-pyridinylidene]methyl]but-2-enenitrile
SMILESC=c1nc(N2CCS(=O)(=O)c3ccccc3C2)cc(NCCCN)/c1=C/C(C#N)=C\C
InChIInChI=1S/C23H27N5O2S/c1-3-18(15-25)13-20-17(2)27-23(14-21(20)26-10-6-9-24)28-11-12-31(29,30)22-8-5-4-7-19(22)16-28/h3-5,7-8,13-14,26H,2,6,9-12,16,24H2,1H3/b18-3+,20-13+
InChIKeySIIDMYAIZXNLKL-YNOFCNLQSA-N
MW437.57 g/mol
LogP1.30
Rot. Bonds6

About (E)-2-[(Z)-[4-(3-aminopropylamino)-6-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-2-methylidene-3-pyridinylidene]methyl]but-2-enenitrile

(E)-2-[(Z)-[4-(3-aminopropylamino)-6-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-2-methylidene-3-pyridinylidene]methyl]but-2-enenitrile (PubChem CID 118370274) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is (E)-2-[(Z)-[4-(3-aminopropylamino)-6-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-2-methylidene-3-pyridinylidene]methyl]but-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[(Z)-[4-(3-aminopropylamino)-6-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-2-methylidene-3-pyridinylidene]methyl]but-2-enenitrile
PubChem CID118370274
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name(E)-2-[(Z)-[4-(3-aminopropylamino)-6-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-2-methylidene-3-pyridinylidene]methyl]but-2-enenitrile
SMILESC=c1nc(N2CCS(=O)(=O)c3ccccc3C2)cc(NCCCN)/c1=C/C(C#N)=C\C
InChIInChI=1S/C23H27N5O2S/c1-3-18(15-25)13-20-17(2)27-23(14-21(20)26-10-6-9-24)28-11-12-31(29,30)22-8-5-4-7-19(22)16-28/h3-5,7-8,13-14,26H,2,6,9-12,16,24H2,1H3/b18-3+,20-13+
InChIKeySIIDMYAIZXNLKL-YNOFCNLQSA-N
XLogP1.30
TPSA112.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-2-[(Z)-[4-(3-aminopropylamino)-6-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-2-methylidene-3-pyridinylidene]methyl]but-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(Z)-[4-(3-aminopropylamino)-6-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-2-methylidene-3-pyridinylidene]methyl]but-2-enenitrile?
The IUPAC name of (E)-2-[(Z)-[4-(3-aminopropylamino)-6-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-2-methylidene-3-pyridinylidene]methyl]but-2-enenitrile (CID 118370274) is (E)-2-[(Z)-[4-(3-aminopropylamino)-6-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-2-methylidene-3-pyridinylidene]methyl]but-2-enenitrile.
What is the SMILES notation for (E)-2-[(Z)-[4-(3-aminopropylamino)-6-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-2-methylidene-3-pyridinylidene]methyl]but-2-enenitrile?
The canonical SMILES for (E)-2-[(Z)-[4-(3-aminopropylamino)-6-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-2-methylidene-3-pyridinylidene]methyl]but-2-enenitrile is C=c1nc(N2CCS(=O)(=O)c3ccccc3C2)cc(NCCCN)/c1=C/C(C#N)=C\C.
What is the InChIKey of (E)-2-[(Z)-[4-(3-aminopropylamino)-6-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-2-methylidene-3-pyridinylidene]methyl]but-2-enenitrile?
The InChIKey is SIIDMYAIZXNLKL-YNOFCNLQSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-3-18(15-25)13-20-17(2)27-23(14-21(20)26-10-6-9-24)28-11-12-31(29,30)22-8-5-4-7-19(22)16-28/h3-5,7-8,13-14,26H,2,6,9-12,16,24H2,1H3/b18-3+,20-13+.
What are the key properties of (E)-2-[(Z)-[4-(3-aminopropylamino)-6-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-2-methylidene-3-pyridinylidene]methyl]but-2-enenitrile?
(E)-2-[(Z)-[4-(3-aminopropylamino)-6-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-2-methylidene-3-pyridinylidene]methyl]but-2-enenitrile has a molecular weight of 437.57 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(Z)-[4-(3-aminopropylamino)-6-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-2-methylidene-3-pyridinylidene]methyl]but-2-enenitrile is sourced from PubChem (CID 118370274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).