N-[5-[2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]-4-methylthiophen-2-yl]cyclopropanecarboxamide

C18H16N4O3S — CID 87023234

IUPACN-[5-[2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]-4-methylthiophen-2-yl]cyclopropanecarboxamide
SMILESCc1cc(NC(=O)C2CC2)sc1C(=O)C(C#N)C(=O)Nc1ccccn1
InChIInChI=1S/C18H16N4O3S/c1-10-8-14(22-17(24)11-5-6-11)26-16(10)15(23)12(9-19)18(25)21-13-4-2-3-7-20-13/h2-4,7-8,11-12H,5-6H2,1H3,(H,22,24)(H,20,21,25)
InChIKeyKTJAFJMEIPPVDE-UHFFFAOYSA-N
MW368.42 g/mol
LogP2.76
Rot. Bonds6

About N-[5-[2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]-4-methylthiophen-2-yl]cyclopropanecarboxamide

N-[5-[2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]-4-methylthiophen-2-yl]cyclopropanecarboxamide (PubChem CID 87023234) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is N-[5-[2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]-4-methylthiophen-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]-4-methylthiophen-2-yl]cyclopropanecarboxamide
PubChem CID87023234
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC NameN-[5-[2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]-4-methylthiophen-2-yl]cyclopropanecarboxamide
SMILESCc1cc(NC(=O)C2CC2)sc1C(=O)C(C#N)C(=O)Nc1ccccn1
InChIInChI=1S/C18H16N4O3S/c1-10-8-14(22-17(24)11-5-6-11)26-16(10)15(23)12(9-19)18(25)21-13-4-2-3-7-20-13/h2-4,7-8,11-12H,5-6H2,1H3,(H,22,24)(H,20,21,25)
InChIKeyKTJAFJMEIPPVDE-UHFFFAOYSA-N
XLogP2.76
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]-4-methylthiophen-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]-4-methylthiophen-2-yl]cyclopropanecarboxamide (CID 87023234) is N-[5-[2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]-4-methylthiophen-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]-4-methylthiophen-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]-4-methylthiophen-2-yl]cyclopropanecarboxamide is Cc1cc(NC(=O)C2CC2)sc1C(=O)C(C#N)C(=O)Nc1ccccn1.
What is the InChIKey of N-[5-[2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]-4-methylthiophen-2-yl]cyclopropanecarboxamide?
The InChIKey is KTJAFJMEIPPVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-10-8-14(22-17(24)11-5-6-11)26-16(10)15(23)12(9-19)18(25)21-13-4-2-3-7-20-13/h2-4,7-8,11-12H,5-6H2,1H3,(H,22,24)(H,20,21,25).
What are the key properties of N-[5-[2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]-4-methylthiophen-2-yl]cyclopropanecarboxamide?
N-[5-[2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]-4-methylthiophen-2-yl]cyclopropanecarboxamide has a molecular weight of 368.42 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]-4-methylthiophen-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 87023234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).