(E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(5-iodothiophen-2-yl)prop-2-en-1-one

C17H11ClINOS — CID 57399944

IUPAC(E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(5-iodothiophen-2-yl)prop-2-en-1-one
SMILESCc1cccc2cc(/C=C/C(=O)c3ccc(I)s3)c(Cl)nc12
InChIInChI=1S/C17H11ClINOS/c1-10-3-2-4-11-9-12(17(18)20-16(10)11)5-6-13(21)14-7-8-15(19)22-14/h2-9H,1H3/b6-5+
InChIKeyCYSTYXVRTBCXCN-AATRIKPKSA-N
MW439.71 g/mol
LogP5.76
Rot. Bonds3

About (E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(5-iodothiophen-2-yl)prop-2-en-1-one

(E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(5-iodothiophen-2-yl)prop-2-en-1-one (PubChem CID 57399944) has the molecular formula C17H11ClINOS and a molecular weight of 439.71 g/mol. Its IUPAC name is (E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(5-iodothiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(5-iodothiophen-2-yl)prop-2-en-1-one
PubChem CID57399944
Molecular FormulaC17H11ClINOS
Molecular Weight439.71 g/mol
Exact Mass438.93
IUPAC Name(E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(5-iodothiophen-2-yl)prop-2-en-1-one
SMILESCc1cccc2cc(/C=C/C(=O)c3ccc(I)s3)c(Cl)nc12
InChIInChI=1S/C17H11ClINOS/c1-10-3-2-4-11-9-12(17(18)20-16(10)11)5-6-13(21)14-7-8-15(19)22-14/h2-9H,1H3/b6-5+
InChIKeyCYSTYXVRTBCXCN-AATRIKPKSA-N
XLogP5.76
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.71
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(5-iodothiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(5-iodothiophen-2-yl)prop-2-en-1-one (CID 57399944) is (E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(5-iodothiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(5-iodothiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(5-iodothiophen-2-yl)prop-2-en-1-one is Cc1cccc2cc(/C=C/C(=O)c3ccc(I)s3)c(Cl)nc12.
What is the InChIKey of (E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(5-iodothiophen-2-yl)prop-2-en-1-one?
The InChIKey is CYSTYXVRTBCXCN-AATRIKPKSA-N. The full InChI is InChI=1S/C17H11ClINOS/c1-10-3-2-4-11-9-12(17(18)20-16(10)11)5-6-13(21)14-7-8-15(19)22-14/h2-9H,1H3/b6-5+.
What are the key properties of (E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(5-iodothiophen-2-yl)prop-2-en-1-one?
(E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(5-iodothiophen-2-yl)prop-2-en-1-one has a molecular weight of 439.71 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(5-iodothiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 57399944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).