3-[4-(cyclopropylmethoxy)phenyl]-7-[methyl(sulfanyl)amino]chromen-4-one

C20H19NO3S — CID 145078733

IUPAC3-[4-(cyclopropylmethoxy)phenyl]-7-[methyl(sulfanyl)amino]chromen-4-one
SMILESCN(S)c1ccc2c(=O)c(-c3ccc(OCC4CC4)cc3)coc2c1
InChIInChI=1S/C20H19NO3S/c1-21(25)15-6-9-17-19(10-15)24-12-18(20(17)22)14-4-7-16(8-5-14)23-11-13-2-3-13/h4-10,12-13,25H,2-3,11H2,1H3
InChIKeySZYJVKOBFLUXAU-UHFFFAOYSA-N
MW353.44 g/mol
LogP4.53
Rot. Bonds5

About 3-[4-(cyclopropylmethoxy)phenyl]-7-[methyl(sulfanyl)amino]chromen-4-one

3-[4-(cyclopropylmethoxy)phenyl]-7-[methyl(sulfanyl)amino]chromen-4-one (PubChem CID 145078733) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is 3-[4-(cyclopropylmethoxy)phenyl]-7-[methyl(sulfanyl)amino]chromen-4-one.

Molecular Properties

Compound Name3-[4-(cyclopropylmethoxy)phenyl]-7-[methyl(sulfanyl)amino]chromen-4-one
PubChem CID145078733
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Name3-[4-(cyclopropylmethoxy)phenyl]-7-[methyl(sulfanyl)amino]chromen-4-one
SMILESCN(S)c1ccc2c(=O)c(-c3ccc(OCC4CC4)cc3)coc2c1
InChIInChI=1S/C20H19NO3S/c1-21(25)15-6-9-17-19(10-15)24-12-18(20(17)22)14-4-7-16(8-5-14)23-11-13-2-3-13/h4-10,12-13,25H,2-3,11H2,1H3
InChIKeySZYJVKOBFLUXAU-UHFFFAOYSA-N
XLogP4.53
TPSA42.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[7-(cyclohexylmethoxy)-4-oxochromen-3-yl]phenoxy]acetic acid
CID 142669564
7-[3-(dimethylamino)propoxy]-3-[4-[3-(dimethylamino)propoxy]phenyl]chromen-4-one
CID 71698611
3-(4-methoxyphenyl)-7-(oxiran-2-ylmethoxy)chromen-4-one
CID 86618198
3-(4-ethoxyphenyl)-7-hydroxychromen-4-one
CID 71406499
7-methoxy-3-(4-methoxyphenyl)chromen-4-one
CID 46702269
7-[5-(4-ethylpiperidin-1-yl)pentoxy]-3-(4-hydroxyphenyl)chromen-4-one
CID 56640468
N-[4-[7-[(3-cyanophenyl)methoxy]-4-oxochromen-3-yl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 141240184
7-hex-5-enoxy-3-(4-hex-5-enoxyphenyl)chromen-4-one
CID 11811829
3-(4-bromophenyl)-7-[(4-methylphenyl)methoxy]chromen-4-one
CID 2013461
[3-(4-bromophenyl)-4-oxochromen-7-yl] cyclopropanecarboxylate
CID 2012086
7-cyclohexyloxy-3-phenylchromen-4-one
CID 174329821
3-(4-chlorophenyl)-7-[4-[2-(dimethylamino)ethyl-methylamino]butoxy]chromen-4-one;dihydrochloride
CID 168920338

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropylmethoxy)phenyl]-7-[methyl(sulfanyl)amino]chromen-4-one?
The IUPAC name of 3-[4-(cyclopropylmethoxy)phenyl]-7-[methyl(sulfanyl)amino]chromen-4-one (CID 145078733) is 3-[4-(cyclopropylmethoxy)phenyl]-7-[methyl(sulfanyl)amino]chromen-4-one.
What is the SMILES notation for 3-[4-(cyclopropylmethoxy)phenyl]-7-[methyl(sulfanyl)amino]chromen-4-one?
The canonical SMILES for 3-[4-(cyclopropylmethoxy)phenyl]-7-[methyl(sulfanyl)amino]chromen-4-one is CN(S)c1ccc2c(=O)c(-c3ccc(OCC4CC4)cc3)coc2c1.
What is the InChIKey of 3-[4-(cyclopropylmethoxy)phenyl]-7-[methyl(sulfanyl)amino]chromen-4-one?
The InChIKey is SZYJVKOBFLUXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-21(25)15-6-9-17-19(10-15)24-12-18(20(17)22)14-4-7-16(8-5-14)23-11-13-2-3-13/h4-10,12-13,25H,2-3,11H2,1H3.
What are the key properties of 3-[4-(cyclopropylmethoxy)phenyl]-7-[methyl(sulfanyl)amino]chromen-4-one?
3-[4-(cyclopropylmethoxy)phenyl]-7-[methyl(sulfanyl)amino]chromen-4-one has a molecular weight of 353.44 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropylmethoxy)phenyl]-7-[methyl(sulfanyl)amino]chromen-4-one is sourced from PubChem (CID 145078733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).