3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide

C19H17ClN4OS — CID 55933444

IUPAC3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(-c2ccccc2Cl)s1)NCCNc1ncccn1
InChIInChI=1S/C19H17ClN4OS/c20-16-5-2-1-4-15(16)17-8-6-14(26-17)7-9-18(25)21-12-13-24-19-22-10-3-11-23-19/h1-11H,12-13H2,(H,21,25)(H,22,23,24)
InChIKeyRJRVEDFWEVLELA-UHFFFAOYSA-N
MW384.89 g/mol
LogP4.10
Rot. Bonds7

About 3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide

3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide (PubChem CID 55933444) has the molecular formula C19H17ClN4OS and a molecular weight of 384.89 g/mol. Its IUPAC name is 3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide
PubChem CID55933444
Molecular FormulaC19H17ClN4OS
Molecular Weight384.89 g/mol
Exact Mass384.08
IUPAC Name3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(-c2ccccc2Cl)s1)NCCNc1ncccn1
InChIInChI=1S/C19H17ClN4OS/c20-16-5-2-1-4-15(16)17-8-6-14(26-17)7-9-18(25)21-12-13-24-19-22-10-3-11-23-19/h1-11H,12-13H2,(H,21,25)(H,22,23,24)
InChIKeyRJRVEDFWEVLELA-UHFFFAOYSA-N
XLogP4.10
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide?
The IUPAC name of 3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide (CID 55933444) is 3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide.
What is the SMILES notation for 3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide?
The canonical SMILES for 3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide is O=C(C=Cc1ccc(-c2ccccc2Cl)s1)NCCNc1ncccn1.
What is the InChIKey of 3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide?
The InChIKey is RJRVEDFWEVLELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4OS/c20-16-5-2-1-4-15(16)17-8-6-14(26-17)7-9-18(25)21-12-13-24-19-22-10-3-11-23-19/h1-11H,12-13H2,(H,21,25)(H,22,23,24).
What are the key properties of 3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide?
3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide has a molecular weight of 384.89 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 55933444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).