N-[5-(4-chlorophenyl)-2-formylthiophen-3-yl]prop-2-enamide

C14H10ClNO2S — CID 166904135

IUPACN-[5-(4-chlorophenyl)-2-formylthiophen-3-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2ccc(Cl)cc2)sc1C=O
InChIInChI=1S/C14H10ClNO2S/c1-2-14(18)16-11-7-12(19-13(11)8-17)9-3-5-10(15)6-4-9/h2-8H,1H2,(H,16,18)
InChIKeyOAYNCIZSUIWWJP-UHFFFAOYSA-N
MW291.76 g/mol
LogP4.01
Rot. Bonds4

About N-[5-(4-chlorophenyl)-2-formylthiophen-3-yl]prop-2-enamide

N-[5-(4-chlorophenyl)-2-formylthiophen-3-yl]prop-2-enamide (PubChem CID 166904135) has the molecular formula C14H10ClNO2S and a molecular weight of 291.76 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-2-formylthiophen-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-2-formylthiophen-3-yl]prop-2-enamide
PubChem CID166904135
Molecular FormulaC14H10ClNO2S
Molecular Weight291.76 g/mol
Exact Mass291.01
IUPAC NameN-[5-(4-chlorophenyl)-2-formylthiophen-3-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2ccc(Cl)cc2)sc1C=O
InChIInChI=1S/C14H10ClNO2S/c1-2-14(18)16-11-7-12(19-13(11)8-17)9-3-5-10(15)6-4-9/h2-8H,1H2,(H,16,18)
InChIKeyOAYNCIZSUIWWJP-UHFFFAOYSA-N
XLogP4.01
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-2-formylthiophen-3-yl]prop-2-enamide?
The IUPAC name of N-[5-(4-chlorophenyl)-2-formylthiophen-3-yl]prop-2-enamide (CID 166904135) is N-[5-(4-chlorophenyl)-2-formylthiophen-3-yl]prop-2-enamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-2-formylthiophen-3-yl]prop-2-enamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-2-formylthiophen-3-yl]prop-2-enamide is C=CC(=O)Nc1cc(-c2ccc(Cl)cc2)sc1C=O.
What is the InChIKey of N-[5-(4-chlorophenyl)-2-formylthiophen-3-yl]prop-2-enamide?
The InChIKey is OAYNCIZSUIWWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO2S/c1-2-14(18)16-11-7-12(19-13(11)8-17)9-3-5-10(15)6-4-9/h2-8H,1H2,(H,16,18).
What are the key properties of N-[5-(4-chlorophenyl)-2-formylthiophen-3-yl]prop-2-enamide?
N-[5-(4-chlorophenyl)-2-formylthiophen-3-yl]prop-2-enamide has a molecular weight of 291.76 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-2-formylthiophen-3-yl]prop-2-enamide is sourced from PubChem (CID 166904135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).