1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(6-methylsulfonyl-3-pyridinyl)urea

C18H19N3O4S — CID 166532279

IUPAC1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(6-methylsulfonyl-3-pyridinyl)urea
SMILESCc1c(C(C)NC(=O)Nc2ccc(S(C)(=O)=O)nc2)oc2ccccc12
InChIInChI=1S/C18H19N3O4S/c1-11-14-6-4-5-7-15(14)25-17(11)12(2)20-18(22)21-13-8-9-16(19-10-13)26(3,23)24/h4-10,12H,1-3H3,(H2,20,21,22)
InChIKeyXHFSBATWRYTKCO-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.42
Rot. Bonds4

About 1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(6-methylsulfonyl-3-pyridinyl)urea

1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(6-methylsulfonyl-3-pyridinyl)urea (PubChem CID 166532279) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(6-methylsulfonyl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(6-methylsulfonyl-3-pyridinyl)urea
PubChem CID166532279
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(6-methylsulfonyl-3-pyridinyl)urea
SMILESCc1c(C(C)NC(=O)Nc2ccc(S(C)(=O)=O)nc2)oc2ccccc12
InChIInChI=1S/C18H19N3O4S/c1-11-14-6-4-5-7-15(14)25-17(11)12(2)20-18(22)21-13-8-9-16(19-10-13)26(3,23)24/h4-10,12H,1-3H3,(H2,20,21,22)
InChIKeyXHFSBATWRYTKCO-UHFFFAOYSA-N
XLogP3.42
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-pyrazol-1-ylphenyl)urea
CID 112838345
1-[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-3-(4-methylsulfonylphenyl)urea
CID 166532501
1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea
CID 167238820
N,N-dimethyl-3-[[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoylamino]benzamide
CID 166532128
1-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)urea
CID 166280594
1-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(1-oxo-2,3-dihydroisoindol-5-yl)urea
CID 166428389
1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[4-(5-oxopyrrolidin-2-yl)phenyl]urea
CID 166532452
1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea
CID 166531837
1-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-methylsulfonylcyclohexyl)urea
CID 166532648
1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-methylsulfonylcyclohexyl)urea
CID 166532576
N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]methanesulfonamide
CID 47062264
N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]quinoline-4-carboxamide
CID 112837432

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(6-methylsulfonyl-3-pyridinyl)urea?
The IUPAC name of 1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(6-methylsulfonyl-3-pyridinyl)urea (CID 166532279) is 1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(6-methylsulfonyl-3-pyridinyl)urea.
What is the SMILES notation for 1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(6-methylsulfonyl-3-pyridinyl)urea?
The canonical SMILES for 1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(6-methylsulfonyl-3-pyridinyl)urea is Cc1c(C(C)NC(=O)Nc2ccc(S(C)(=O)=O)nc2)oc2ccccc12.
What is the InChIKey of 1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(6-methylsulfonyl-3-pyridinyl)urea?
The InChIKey is XHFSBATWRYTKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-11-14-6-4-5-7-15(14)25-17(11)12(2)20-18(22)21-13-8-9-16(19-10-13)26(3,23)24/h4-10,12H,1-3H3,(H2,20,21,22).
What are the key properties of 1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(6-methylsulfonyl-3-pyridinyl)urea?
1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(6-methylsulfonyl-3-pyridinyl)urea has a molecular weight of 373.43 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(6-methylsulfonyl-3-pyridinyl)urea is sourced from PubChem (CID 166532279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).