6-chloro-7-methyl-4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]chromen-2-one

C18H18ClNO2S — CID 9434013

IUPAC6-chloro-7-methyl-4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CN(C)Cc3sccc3C)c2cc1Cl
InChIInChI=1S/C18H18ClNO2S/c1-11-4-5-23-17(11)10-20(3)9-13-7-18(21)22-16-6-12(2)15(19)8-14(13)16/h4-8H,9-10H2,1-3H3
InChIKeyMFCGIFWBGDJPNE-UHFFFAOYSA-N
MW347.87 g/mol
LogP4.76
Rot. Bonds4

About 6-chloro-7-methyl-4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]chromen-2-one

6-chloro-7-methyl-4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]chromen-2-one (PubChem CID 9434013) has the molecular formula C18H18ClNO2S and a molecular weight of 347.87 g/mol. Its IUPAC name is 6-chloro-7-methyl-4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]chromen-2-one.

Molecular Properties

Compound Name6-chloro-7-methyl-4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]chromen-2-one
PubChem CID9434013
Molecular FormulaC18H18ClNO2S
Molecular Weight347.87 g/mol
Exact Mass347.07
IUPAC Name6-chloro-7-methyl-4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CN(C)Cc3sccc3C)c2cc1Cl
InChIInChI=1S/C18H18ClNO2S/c1-11-4-5-23-17(11)10-20(3)9-13-7-18(21)22-16-6-12(2)15(19)8-14(13)16/h4-8H,9-10H2,1-3H3
InChIKeyMFCGIFWBGDJPNE-UHFFFAOYSA-N
XLogP4.76
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one
CID 2689304
1-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzo[f]chromen-3-one
CID 9433999
4-[[(3-chlorophenyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one
CID 9251054
6-chloro-4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-methylchromen-2-one
CID 78787562
4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 3632309
6-chloro-4-[[(1,2-dimethylpiperidin-4-yl)-methylamino]methyl]-7-methylchromen-2-one
CID 71873666
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium
CID 8718421
6-chloro-4-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-7-ethylchromen-2-one
CID 55680391
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]azanium
CID 9263151
6-chloro-4-(isoquinolin-2-ium-2-ylmethyl)-7-methylchromen-2-one
CID 8828917
6-chloro-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-7-ethylchromen-2-one
CID 46801636
6-chloro-4-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-7-methylchromen-2-one
CID 55839358

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-methyl-4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]chromen-2-one?
The IUPAC name of 6-chloro-7-methyl-4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]chromen-2-one (CID 9434013) is 6-chloro-7-methyl-4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]chromen-2-one.
What is the SMILES notation for 6-chloro-7-methyl-4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]chromen-2-one?
The canonical SMILES for 6-chloro-7-methyl-4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]chromen-2-one is Cc1cc2oc(=O)cc(CN(C)Cc3sccc3C)c2cc1Cl.
What is the InChIKey of 6-chloro-7-methyl-4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]chromen-2-one?
The InChIKey is MFCGIFWBGDJPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO2S/c1-11-4-5-23-17(11)10-20(3)9-13-7-18(21)22-16-6-12(2)15(19)8-14(13)16/h4-8H,9-10H2,1-3H3.
What are the key properties of 6-chloro-7-methyl-4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]chromen-2-one?
6-chloro-7-methyl-4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]chromen-2-one has a molecular weight of 347.87 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-methyl-4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]chromen-2-one is sourced from PubChem (CID 9434013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).