4-[[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one

C18H16BrNO3S — CID 9299760

IUPAC4-[[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one
SMILESC=CCN(Cc1ccc(Br)s1)Cc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C18H16BrNO3S/c1-2-7-20(11-14-4-6-17(19)24-14)10-12-8-18(22)23-16-9-13(21)3-5-15(12)16/h2-6,8-9,21H,1,7,10-11H2
InChIKeyJVQUIWBVUNLWFA-UHFFFAOYSA-N
MW406.30 g/mol
LogP4.51
Rot. Bonds6

About 4-[[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one

4-[[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one (PubChem CID 9299760) has the molecular formula C18H16BrNO3S and a molecular weight of 406.30 g/mol. Its IUPAC name is 4-[[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one.

Molecular Properties

Compound Name4-[[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one
PubChem CID9299760
Molecular FormulaC18H16BrNO3S
Molecular Weight406.30 g/mol
Exact Mass405.00
IUPAC Name4-[[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one
SMILESC=CCN(Cc1ccc(Br)s1)Cc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C18H16BrNO3S/c1-2-7-20(11-14-4-6-17(19)24-14)10-12-8-18(22)23-16-9-13(21)3-5-15(12)16/h2-6,8-9,21H,1,7,10-11H2
InChIKeyJVQUIWBVUNLWFA-UHFFFAOYSA-N
XLogP4.51
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.30
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one
CID 9297672
(7-hydroxy-2-oxochromen-4-yl)methyl-prop-2-enylcarbamic acid
CID 118954351
4-(bromomethyl)-7-hydroxychromen-2-one
CID 5465897
4-[[ethyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one
CID 60685720
4-[[bis(furan-2-ylmethyl)amino]methyl]-7-hydroxychromen-2-one
CID 8841578
4-[[benzyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one
CID 136513690
N-[4-[[benzyl(prop-2-enyl)amino]methyl]-2-oxochromen-7-yl]acetamide
CID 35164721
7-hydroxy-4-[[(2-hydroxyphenyl)methyl-methylamino]methyl]chromen-2-one
CID 154798950
7-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]chromen-2-one
CID 79390669
3-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]propanoic acid
CID 60987026
4-[[cyclobutyl(methyl)amino]methyl]-7-hydroxychromen-2-one
CID 139011442
4-[[bis(2-hydroxyethyl)amino]methyl]-7-bromochromen-2-one
CID 60686312

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one?
The IUPAC name of 4-[[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one (CID 9299760) is 4-[[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one.
What is the SMILES notation for 4-[[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one?
The canonical SMILES for 4-[[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one is C=CCN(Cc1ccc(Br)s1)Cc1cc(=O)oc2cc(O)ccc12.
What is the InChIKey of 4-[[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one?
The InChIKey is JVQUIWBVUNLWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO3S/c1-2-7-20(11-14-4-6-17(19)24-14)10-12-8-18(22)23-16-9-13(21)3-5-15(12)16/h2-6,8-9,21H,1,7,10-11H2.
What are the key properties of 4-[[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one?
4-[[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one has a molecular weight of 406.30 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one is sourced from PubChem (CID 9299760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).