1-[(3-methylthiophen-2-yl)methyl]-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea

C17H19N3O3S — CID 71894686

IUPAC1-[(3-methylthiophen-2-yl)methyl]-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
SMILESCc1ccsc1CNC(=O)NC(C)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H19N3O3S/c1-10-5-6-24-15(10)8-18-17(22)19-11(2)12-3-4-14-13(7-12)20-16(21)9-23-14/h3-7,11H,8-9H2,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyHLXNJVHVDWYNGO-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.95
Rot. Bonds4

About 1-[(3-methylthiophen-2-yl)methyl]-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea

1-[(3-methylthiophen-2-yl)methyl]-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea (PubChem CID 71894686) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-[(3-methylthiophen-2-yl)methyl]-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(3-methylthiophen-2-yl)methyl]-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
PubChem CID71894686
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name1-[(3-methylthiophen-2-yl)methyl]-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
SMILESCc1ccsc1CNC(=O)NC(C)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H19N3O3S/c1-10-5-6-24-15(10)8-18-17(22)19-11(2)12-3-4-14-13(7-12)20-16(21)9-23-14/h3-7,11H,8-9H2,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyHLXNJVHVDWYNGO-UHFFFAOYSA-N
XLogP2.95
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(3-methylthiophen-2-yl)methyl]-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea with MolForge

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Related Compounds

1-(3-hydroxypropyl)-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 94149101
1-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(1H-pyrazol-5-ylmethyl)urea
CID 94120512
1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 94163839
2-(2-methylphenyl)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 38958990
N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-thiophen-2-ylacetamide
CID 38960523
2-(4-methylphenyl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 43071969
6-[amino-(3-methylthiophen-2-yl)methyl]-4H-1,4-benzoxazin-3-one
CID 43464762
N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide
CID 166407009
3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride
CID 119728794
1-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea
CID 94194557
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
CID 43135032
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea
CID 83110297

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylthiophen-2-yl)methyl]-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea?
The IUPAC name of 1-[(3-methylthiophen-2-yl)methyl]-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea (CID 71894686) is 1-[(3-methylthiophen-2-yl)methyl]-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea.
What is the SMILES notation for 1-[(3-methylthiophen-2-yl)methyl]-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea?
The canonical SMILES for 1-[(3-methylthiophen-2-yl)methyl]-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea is Cc1ccsc1CNC(=O)NC(C)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 1-[(3-methylthiophen-2-yl)methyl]-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea?
The InChIKey is HLXNJVHVDWYNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-10-5-6-24-15(10)8-18-17(22)19-11(2)12-3-4-14-13(7-12)20-16(21)9-23-14/h3-7,11H,8-9H2,1-2H3,(H,20,21)(H2,18,19,22).
What are the key properties of 1-[(3-methylthiophen-2-yl)methyl]-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea?
1-[(3-methylthiophen-2-yl)methyl]-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea has a molecular weight of 345.42 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylthiophen-2-yl)methyl]-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea is sourced from PubChem (CID 71894686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).