1-[(5-chlorothiophen-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea

C16H17ClN2O3S — CID 55456845

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea
SMILESCN(Cc1ccc(Cl)s1)C(=O)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H17ClN2O3S/c1-19(10-12-3-5-15(17)23-12)16(20)18-9-11-2-4-13-14(8-11)22-7-6-21-13/h2-5,8H,6-7,9-10H2,1H3,(H,18,20)
InChIKeyMTRLIGTVFRNPBS-UHFFFAOYSA-N
MW352.84 g/mol
LogP3.51
Rot. Bonds4

About 1-[(5-chlorothiophen-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea

1-[(5-chlorothiophen-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea (PubChem CID 55456845) has the molecular formula C16H17ClN2O3S and a molecular weight of 352.84 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea
PubChem CID55456845
Molecular FormulaC16H17ClN2O3S
Molecular Weight352.84 g/mol
Exact Mass352.06
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea
SMILESCN(Cc1ccc(Cl)s1)C(=O)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H17ClN2O3S/c1-19(10-12-3-5-15(17)23-12)16(20)18-9-11-2-4-13-14(8-11)22-7-6-21-13/h2-5,8H,6-7,9-10H2,1H3,(H,18,20)
InChIKeyMTRLIGTVFRNPBS-UHFFFAOYSA-N
XLogP3.51
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(5-chlorothiophen-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea with MolForge

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Related Compounds

1-[(5-chlorothiophen-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)urea
CID 33410773
3-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea
CID 17485093
N-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 28643615
4-[[2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl(methyl)amino]methyl]-N-methylbenzamide
CID 27538033
1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-chlorothiophen-2-yl)methyl]urea
CID 33410803
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methylurea
CID 47107929
5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylthiophene-2-carboxamide
CID 30480240
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(2R)-2-hydroxy-3-methoxypropyl]-1-methylurea
CID 95133675
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-(2-methylpropyl)urea
CID 47128112
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopropanamide
CID 115175589
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea
CID 38162398
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2-methoxyphenyl)methyl]-1-methylurea
CID 38149909

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea (CID 55456845) is 1-[(5-chlorothiophen-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea is CN(Cc1ccc(Cl)s1)C(=O)NCc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea?
The InChIKey is MTRLIGTVFRNPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O3S/c1-19(10-12-3-5-15(17)23-12)16(20)18-9-11-2-4-13-14(8-11)22-7-6-21-13/h2-5,8H,6-7,9-10H2,1H3,(H,18,20).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea?
1-[(5-chlorothiophen-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea has a molecular weight of 352.84 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea is sourced from PubChem (CID 55456845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).