(2Z)-3-amino-2-[[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]methylidene]but-3-enenitrile

C23H21N3OS — CID 153371368

IUPAC(2Z)-3-amino-2-[[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]methylidene]but-3-enenitrile
SMILESC=C(N)/C(C#N)=C/c1ccc(-c2ccc3cc(N4CCOCC4)ccc3c2)s1
InChIInChI=1S/C23H21N3OS/c1-16(25)20(15-24)14-22-6-7-23(28-22)19-3-2-18-13-21(5-4-17(18)12-19)26-8-10-27-11-9-26/h2-7,12-14H,1,8-11,25H2/b20-14+
InChIKeySULFNWVDVVUVIO-XSFVSMFZSA-N
MW387.51 g/mol
LogP4.78
Rot. Bonds4

About (2Z)-3-amino-2-[[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]methylidene]but-3-enenitrile

(2Z)-3-amino-2-[[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]methylidene]but-3-enenitrile (PubChem CID 153371368) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is (2Z)-3-amino-2-[[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]methylidene]but-3-enenitrile.

Molecular Properties

Compound Name(2Z)-3-amino-2-[[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]methylidene]but-3-enenitrile
PubChem CID153371368
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC Name(2Z)-3-amino-2-[[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]methylidene]but-3-enenitrile
SMILESC=C(N)/C(C#N)=C/c1ccc(-c2ccc3cc(N4CCOCC4)ccc3c2)s1
InChIInChI=1S/C23H21N3OS/c1-16(25)20(15-24)14-22-6-7-23(28-22)19-3-2-18-13-21(5-4-17(18)12-19)26-8-10-27-11-9-26/h2-7,12-14H,1,8-11,25H2/b20-14+
InChIKeySULFNWVDVVUVIO-XSFVSMFZSA-N
XLogP4.78
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(1-benzothiophen-2-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine
CID 68994725
2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)thiophen-2-yl]prop-2-enoate
CID 168284415
2-(3-Morpholin-4-yl-1-benzothiophen-2-yl)benzonitrile
CID 46228214
4-[1-(6-Fluoronaphthalen-2-yl)ethyl]-5-methyl-2-morpholin-4-ylthiophene-3-carbonitrile
CID 68103478
4-(1-Thiophen-2-ylnaphthalen-2-yl)morpholine
CID 101900080
3-Benzyl-2-methyl-6-piperidin-1-yl-4-thiophen-2-ylbenzonitrile
CID 164686260
6-Morpholin-4-yl-8-thiophen-2-yl-1,2,3,4-tetrahydroquinoline-5-carbonitrile
CID 168349911
4-(5-Benzo[b]pyren-6-ylthiophen-2-yl)morpholine
CID 11133553
4-[2-[(5-Methylthiophen-2-yl)methyl]diazinan-1-yl]naphthalene-1-carbonitrile
CID 11537546
4-[5-(1-Benzothiophen-2-yl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]morpholine
CID 66963860
4-[5-(1-benzothiophen-2-yl)-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]morpholine
CID 66964985
5-Methyl-2-morpholin-4-yl-4-(1-naphthalen-2-ylethyl)thiophene-3-carbonitrile
CID 68103496

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-amino-2-[[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]methylidene]but-3-enenitrile?
The IUPAC name of (2Z)-3-amino-2-[[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]methylidene]but-3-enenitrile (CID 153371368) is (2Z)-3-amino-2-[[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]methylidene]but-3-enenitrile.
What is the SMILES notation for (2Z)-3-amino-2-[[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]methylidene]but-3-enenitrile?
The canonical SMILES for (2Z)-3-amino-2-[[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]methylidene]but-3-enenitrile is C=C(N)/C(C#N)=C/c1ccc(-c2ccc3cc(N4CCOCC4)ccc3c2)s1.
What is the InChIKey of (2Z)-3-amino-2-[[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]methylidene]but-3-enenitrile?
The InChIKey is SULFNWVDVVUVIO-XSFVSMFZSA-N. The full InChI is InChI=1S/C23H21N3OS/c1-16(25)20(15-24)14-22-6-7-23(28-22)19-3-2-18-13-21(5-4-17(18)12-19)26-8-10-27-11-9-26/h2-7,12-14H,1,8-11,25H2/b20-14+.
What are the key properties of (2Z)-3-amino-2-[[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]methylidene]but-3-enenitrile?
(2Z)-3-amino-2-[[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]methylidene]but-3-enenitrile has a molecular weight of 387.51 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-amino-2-[[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]methylidene]but-3-enenitrile is sourced from PubChem (CID 153371368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).