1-[(5-chlorothiophen-2-yl)methyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-methylurea

C20H20ClN3O3S — CID 55797663

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-methylurea
SMILESCOc1cccc(Oc2ccc(CNC(=O)N(C)Cc3ccc(Cl)s3)cn2)c1
InChIInChI=1S/C20H20ClN3O3S/c1-24(13-17-7-8-18(21)28-17)20(25)23-12-14-6-9-19(22-11-14)27-16-5-3-4-15(10-16)26-2/h3-11H,12-13H2,1-2H3,(H,23,25)
InChIKeyMSZXMBYAWYBCEU-UHFFFAOYSA-N
MW417.92 g/mol
LogP4.94
Rot. Bonds7

About 1-[(5-chlorothiophen-2-yl)methyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-methylurea

1-[(5-chlorothiophen-2-yl)methyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-methylurea (PubChem CID 55797663) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-methylurea.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-methylurea
PubChem CID55797663
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-methylurea
SMILESCOc1cccc(Oc2ccc(CNC(=O)N(C)Cc3ccc(Cl)s3)cn2)c1
InChIInChI=1S/C20H20ClN3O3S/c1-24(13-17-7-8-18(21)28-17)20(25)23-12-14-6-9-19(22-11-14)27-16-5-3-4-15(10-16)26-2/h3-11H,12-13H2,1-2H3,(H,23,25)
InChIKeyMSZXMBYAWYBCEU-UHFFFAOYSA-N
XLogP4.94
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(5-chlorothiophen-2-yl)methyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-methylurea with MolForge

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Related Compounds

5-chloro-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]thiophene-2-carboxamide
CID 55800565
3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea
CID 60610815
1-benzyl-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-methylurea
CID 60610844
2-amino-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylpropanamide;dihydrochloride
CID 119847596
1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2,3-dimethylguanidine
CID 110916201
1-[(2S)-1-hydroxypropan-2-yl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]urea
CID 94055158
1-amino-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119847608
4-(2,5-dimethylthiophen-3-yl)-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-oxobutanamide
CID 55858632
N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-(methylsulfanylmethyl)benzamide
CID 55800754
(2S)-2-amino-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-methylpentanamide;dihydrochloride
CID 119847644
1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 55793737
1-[(5-chlorothiophen-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea
CID 55456845

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-methylurea?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-methylurea (CID 55797663) is 1-[(5-chlorothiophen-2-yl)methyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-methylurea.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-methylurea?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-methylurea is COc1cccc(Oc2ccc(CNC(=O)N(C)Cc3ccc(Cl)s3)cn2)c1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-methylurea?
The InChIKey is MSZXMBYAWYBCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-24(13-17-7-8-18(21)28-17)20(25)23-12-14-6-9-19(22-11-14)27-16-5-3-4-15(10-16)26-2/h3-11H,12-13H2,1-2H3,(H,23,25).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-methylurea?
1-[(5-chlorothiophen-2-yl)methyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-methylurea has a molecular weight of 417.92 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-methylurea is sourced from PubChem (CID 55797663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).