2-isocyano-3-[5-(4-piperidin-1-ylphenyl)thiophen-2-yl]prop-2-enoic acid

C19H18N2O2S — CID 91099524

IUPAC2-isocyano-3-[5-(4-piperidin-1-ylphenyl)thiophen-2-yl]prop-2-enoic acid
SMILES[C-]#[N+]C(=Cc1ccc(-c2ccc(N3CCCCC3)cc2)s1)C(=O)O
InChIInChI=1S/C19H18N2O2S/c1-20-17(19(22)23)13-16-9-10-18(24-16)14-5-7-15(8-6-14)21-11-3-2-4-12-21/h5-10,13H,2-4,11-12H2,(H,22,23)
InChIKeyCHYGKKRTMBUIMI-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.75
Rot. Bonds4

About 2-isocyano-3-[5-(4-piperidin-1-ylphenyl)thiophen-2-yl]prop-2-enoic acid

2-isocyano-3-[5-(4-piperidin-1-ylphenyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 91099524) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-isocyano-3-[5-(4-piperidin-1-ylphenyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-isocyano-3-[5-(4-piperidin-1-ylphenyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID91099524
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name2-isocyano-3-[5-(4-piperidin-1-ylphenyl)thiophen-2-yl]prop-2-enoic acid
SMILES[C-]#[N+]C(=Cc1ccc(-c2ccc(N3CCCCC3)cc2)s1)C(=O)O
InChIInChI=1S/C19H18N2O2S/c1-20-17(19(22)23)13-16-9-10-18(24-16)14-5-7-15(8-6-14)21-11-3-2-4-12-21/h5-10,13H,2-4,11-12H2,(H,22,23)
InChIKeyCHYGKKRTMBUIMI-UHFFFAOYSA-N
XLogP4.75
TPSA44.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-isocyano-3-[5-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 59685468
13-[4-[5-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]thiophen-2-yl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 165030444
(Z)-3-[5-[4-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]-N-(2,4-dimethylphenyl)anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 123219950
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
(E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoic acid
CID 43170000
3-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 76608055
(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 18363088
(4-piperidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 21366931
1-(4-piperidin-1-ylphenyl)cyclopropane-1-carboxylic acid
CID 112558554
3-[5-[2,2-bis[1-(4-butylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 91286567
(E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one
CID 9303530
carbamic acid;1-phenylpiperidine
CID 161473217

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-3-[5-(4-piperidin-1-ylphenyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 2-isocyano-3-[5-(4-piperidin-1-ylphenyl)thiophen-2-yl]prop-2-enoic acid (CID 91099524) is 2-isocyano-3-[5-(4-piperidin-1-ylphenyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-isocyano-3-[5-(4-piperidin-1-ylphenyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-isocyano-3-[5-(4-piperidin-1-ylphenyl)thiophen-2-yl]prop-2-enoic acid is [C-]#[N+]C(=Cc1ccc(-c2ccc(N3CCCCC3)cc2)s1)C(=O)O.
What is the InChIKey of 2-isocyano-3-[5-(4-piperidin-1-ylphenyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is CHYGKKRTMBUIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-20-17(19(22)23)13-16-9-10-18(24-16)14-5-7-15(8-6-14)21-11-3-2-4-12-21/h5-10,13H,2-4,11-12H2,(H,22,23).
What are the key properties of 2-isocyano-3-[5-(4-piperidin-1-ylphenyl)thiophen-2-yl]prop-2-enoic acid?
2-isocyano-3-[5-(4-piperidin-1-ylphenyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 338.43 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-3-[5-(4-piperidin-1-ylphenyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 91099524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).