(2E)-2-isocyano-2-[2-methyl-6-[(E)-2-(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)ethenyl]pyran-4-ylidene]acetonitrile

C31H25N3O2S — CID 59121400

IUPAC(2E)-2-isocyano-2-[2-methyl-6-[(E)-2-(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)ethenyl]pyran-4-ylidene]acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(C)OC(/C=C/c2sc(N3CCOCC3)c(-c3ccccc3)c2-c2ccccc2)=C1
InChIInChI=1S/C31H25N3O2S/c1-22-19-25(27(21-32)33-2)20-26(36-22)13-14-28-29(23-9-5-3-6-10-23)30(24-11-7-4-8-12-24)31(37-28)34-15-17-35-18-16-34/h3-14,19-20H,15-18H2,1H3/b14-13+,27-25+
InChIKeyBBZCVBVVDUNNAK-MIBBFHLLSA-N
MW503.63 g/mol
LogP7.45
Rot. Bonds5

About (2E)-2-isocyano-2-[2-methyl-6-[(E)-2-(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)ethenyl]pyran-4-ylidene]acetonitrile

(2E)-2-isocyano-2-[2-methyl-6-[(E)-2-(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)ethenyl]pyran-4-ylidene]acetonitrile (PubChem CID 59121400) has the molecular formula C31H25N3O2S and a molecular weight of 503.63 g/mol. Its IUPAC name is (2E)-2-isocyano-2-[2-methyl-6-[(E)-2-(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)ethenyl]pyran-4-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-isocyano-2-[2-methyl-6-[(E)-2-(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)ethenyl]pyran-4-ylidene]acetonitrile
PubChem CID59121400
Molecular FormulaC31H25N3O2S
Molecular Weight503.63 g/mol
Exact Mass503.17
IUPAC Name(2E)-2-isocyano-2-[2-methyl-6-[(E)-2-(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)ethenyl]pyran-4-ylidene]acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(C)OC(/C=C/c2sc(N3CCOCC3)c(-c3ccccc3)c2-c2ccccc2)=C1
InChIInChI=1S/C31H25N3O2S/c1-22-19-25(27(21-32)33-2)20-26(36-22)13-14-28-29(23-9-5-3-6-10-23)30(24-11-7-4-8-12-24)31(37-28)34-15-17-35-18-16-34/h3-14,19-20H,15-18H2,1H3/b14-13+,27-25+
InChIKeyBBZCVBVVDUNNAK-MIBBFHLLSA-N
XLogP7.45
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.63
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-isocyano-2-[2-methyl-6-[(E)-2-(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)ethenyl]pyran-4-ylidene]acetonitrile?
The IUPAC name of (2E)-2-isocyano-2-[2-methyl-6-[(E)-2-(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)ethenyl]pyran-4-ylidene]acetonitrile (CID 59121400) is (2E)-2-isocyano-2-[2-methyl-6-[(E)-2-(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)ethenyl]pyran-4-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-isocyano-2-[2-methyl-6-[(E)-2-(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)ethenyl]pyran-4-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-isocyano-2-[2-methyl-6-[(E)-2-(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)ethenyl]pyran-4-ylidene]acetonitrile is [C-]#[N+]/C(C#N)=C1\C=C(C)OC(/C=C/c2sc(N3CCOCC3)c(-c3ccccc3)c2-c2ccccc2)=C1.
What is the InChIKey of (2E)-2-isocyano-2-[2-methyl-6-[(E)-2-(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)ethenyl]pyran-4-ylidene]acetonitrile?
The InChIKey is BBZCVBVVDUNNAK-MIBBFHLLSA-N. The full InChI is InChI=1S/C31H25N3O2S/c1-22-19-25(27(21-32)33-2)20-26(36-22)13-14-28-29(23-9-5-3-6-10-23)30(24-11-7-4-8-12-24)31(37-28)34-15-17-35-18-16-34/h3-14,19-20H,15-18H2,1H3/b14-13+,27-25+.
What are the key properties of (2E)-2-isocyano-2-[2-methyl-6-[(E)-2-(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)ethenyl]pyran-4-ylidene]acetonitrile?
(2E)-2-isocyano-2-[2-methyl-6-[(E)-2-(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)ethenyl]pyran-4-ylidene]acetonitrile has a molecular weight of 503.63 g/mol, XLogP of 7.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-isocyano-2-[2-methyl-6-[(E)-2-(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)ethenyl]pyran-4-ylidene]acetonitrile is sourced from PubChem (CID 59121400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).