1-(methoxymethyl)-3-(5-oxo-6,7-dihydro-4H-1-benzothiophen-4-yl)urea

C11H14N2O3S — CID 21424132

IUPAC1-(methoxymethyl)-3-(5-oxo-6,7-dihydro-4H-1-benzothiophen-4-yl)urea
SMILESCOCNC(=O)NC1C(=O)CCc2sccc21
InChIInChI=1S/C11H14N2O3S/c1-16-6-12-11(15)13-10-7-4-5-17-9(7)3-2-8(10)14/h4-5,10H,2-3,6H2,1H3,(H2,12,13,15)
InChIKeyZHWRRDGDDBKBCT-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.21
Rot. Bonds3

About 1-(methoxymethyl)-3-(5-oxo-6,7-dihydro-4H-1-benzothiophen-4-yl)urea

1-(methoxymethyl)-3-(5-oxo-6,7-dihydro-4H-1-benzothiophen-4-yl)urea (PubChem CID 21424132) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 1-(methoxymethyl)-3-(5-oxo-6,7-dihydro-4H-1-benzothiophen-4-yl)urea.

Molecular Properties

Compound Name1-(methoxymethyl)-3-(5-oxo-6,7-dihydro-4H-1-benzothiophen-4-yl)urea
PubChem CID21424132
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name1-(methoxymethyl)-3-(5-oxo-6,7-dihydro-4H-1-benzothiophen-4-yl)urea
SMILESCOCNC(=O)NC1C(=O)CCc2sccc21
InChIInChI=1S/C11H14N2O3S/c1-16-6-12-11(15)13-10-7-4-5-17-9(7)3-2-8(10)14/h4-5,10H,2-3,6H2,1H3,(H2,12,13,15)
InChIKeyZHWRRDGDDBKBCT-UHFFFAOYSA-N
XLogP1.21
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-hydroxy-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraen-5-yl)acetate
CID 70319043
methyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate
CID 62840360
methyl 4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-5-carboxylate
CID 71724130
1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-methoxyethoxy)ethanone
CID 103606773
N-(2-methoxyethylcarbamoyl)-2-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 27101666
N-(2-methoxyethylcarbamoyl)-2-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 27101669
N-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)methyl]benzamide
CID 86795207
2-(azetidin-3-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)acetamide
CID 64611849
4-methoxy-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 70136991
3-[methyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanoic acid
CID 65063004
N-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]but-2-ynamide
CID 125142184
N-benzyl-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 47121151

Frequently Asked Questions

What is the IUPAC name of 1-(methoxymethyl)-3-(5-oxo-6,7-dihydro-4H-1-benzothiophen-4-yl)urea?
The IUPAC name of 1-(methoxymethyl)-3-(5-oxo-6,7-dihydro-4H-1-benzothiophen-4-yl)urea (CID 21424132) is 1-(methoxymethyl)-3-(5-oxo-6,7-dihydro-4H-1-benzothiophen-4-yl)urea.
What is the SMILES notation for 1-(methoxymethyl)-3-(5-oxo-6,7-dihydro-4H-1-benzothiophen-4-yl)urea?
The canonical SMILES for 1-(methoxymethyl)-3-(5-oxo-6,7-dihydro-4H-1-benzothiophen-4-yl)urea is COCNC(=O)NC1C(=O)CCc2sccc21.
What is the InChIKey of 1-(methoxymethyl)-3-(5-oxo-6,7-dihydro-4H-1-benzothiophen-4-yl)urea?
The InChIKey is ZHWRRDGDDBKBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-16-6-12-11(15)13-10-7-4-5-17-9(7)3-2-8(10)14/h4-5,10H,2-3,6H2,1H3,(H2,12,13,15).
What are the key properties of 1-(methoxymethyl)-3-(5-oxo-6,7-dihydro-4H-1-benzothiophen-4-yl)urea?
1-(methoxymethyl)-3-(5-oxo-6,7-dihydro-4H-1-benzothiophen-4-yl)urea has a molecular weight of 254.31 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethyl)-3-(5-oxo-6,7-dihydro-4H-1-benzothiophen-4-yl)urea is sourced from PubChem (CID 21424132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).