(Z)-2-[amino(cyclobutylidene)methyl]-3-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enenitrile

C24H23N3S — CID 153371534

IUPAC(Z)-2-[amino(cyclobutylidene)methyl]-3-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enenitrile
SMILESCN(C)c1ccc2cc(-c3ccc(/C=C(\C#N)C(N)=C4CCC4)s3)ccc2c1
InChIInChI=1S/C24H23N3S/c1-27(2)21-9-8-17-12-19(7-6-18(17)13-21)23-11-10-22(28-23)14-20(15-25)24(26)16-4-3-5-16/h6-14H,3-5,26H2,1-2H3/b20-14+
InChIKeyQWJWKSGIFSUUBC-XSFVSMFZSA-N
MW385.54 g/mol
LogP5.94
Rot. Bonds4

About (Z)-2-[amino(cyclobutylidene)methyl]-3-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enenitrile

(Z)-2-[amino(cyclobutylidene)methyl]-3-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enenitrile (PubChem CID 153371534) has the molecular formula C24H23N3S and a molecular weight of 385.54 g/mol. Its IUPAC name is (Z)-2-[amino(cyclobutylidene)methyl]-3-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[amino(cyclobutylidene)methyl]-3-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enenitrile
PubChem CID153371534
Molecular FormulaC24H23N3S
Molecular Weight385.54 g/mol
Exact Mass385.16
IUPAC Name(Z)-2-[amino(cyclobutylidene)methyl]-3-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enenitrile
SMILESCN(C)c1ccc2cc(-c3ccc(/C=C(\C#N)C(N)=C4CCC4)s3)ccc2c1
InChIInChI=1S/C24H23N3S/c1-27(2)21-9-8-17-12-19(7-6-18(17)13-21)23-11-10-22(28-23)14-20(15-25)24(26)16-4-3-5-16/h6-14H,3-5,26H2,1-2H3/b20-14+
InChIKeyQWJWKSGIFSUUBC-XSFVSMFZSA-N
XLogP5.94
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.54
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide
CID 123825146
(E)-2-cyano-3-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 71276286
(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide
CID 122682913
2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide
CID 123178883
(E)-3-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]-2-methylsulfanylprop-2-enenitrile
CID 153371579
(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 118400972
(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide
CID 118400989
(E)-2-cyano-3-[5-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 59253738
(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide
CID 122682891
(E)-3-[5-[4-[4-[(E)-2-[4-[(E)-2-[4-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 56652134
(E)-2-cyano-3-[5-[4-[2-(diethylamino)-4-(N-naphthalen-2-ylanilino)phenyl]-3-methylphenyl]thiophen-2-yl]prop-2-enoic acid
CID 118336793
(E)-2-cyano-3-[5-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 132594191

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[amino(cyclobutylidene)methyl]-3-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enenitrile?
The IUPAC name of (Z)-2-[amino(cyclobutylidene)methyl]-3-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enenitrile (CID 153371534) is (Z)-2-[amino(cyclobutylidene)methyl]-3-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[amino(cyclobutylidene)methyl]-3-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-[amino(cyclobutylidene)methyl]-3-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enenitrile is CN(C)c1ccc2cc(-c3ccc(/C=C(\C#N)C(N)=C4CCC4)s3)ccc2c1.
What is the InChIKey of (Z)-2-[amino(cyclobutylidene)methyl]-3-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enenitrile?
The InChIKey is QWJWKSGIFSUUBC-XSFVSMFZSA-N. The full InChI is InChI=1S/C24H23N3S/c1-27(2)21-9-8-17-12-19(7-6-18(17)13-21)23-11-10-22(28-23)14-20(15-25)24(26)16-4-3-5-16/h6-14H,3-5,26H2,1-2H3/b20-14+.
What are the key properties of (Z)-2-[amino(cyclobutylidene)methyl]-3-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enenitrile?
(Z)-2-[amino(cyclobutylidene)methyl]-3-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enenitrile has a molecular weight of 385.54 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[amino(cyclobutylidene)methyl]-3-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enenitrile is sourced from PubChem (CID 153371534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).