1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea

C21H21N3O3S — CID 94120505

IUPAC1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
SMILESC[C@H](NC(=O)N(C)Cc1csc2ccccc12)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H21N3O3S/c1-13(14-7-8-18-17(9-14)23-20(25)11-27-18)22-21(26)24(2)10-15-12-28-19-6-4-3-5-16(15)19/h3-9,12-13H,10-11H2,1-2H3,(H,22,26)(H,23,25)/t13-/m0/s1
InChIKeyZWIQEMMJRNMOSW-ZDUSSCGKSA-N
MW395.48 g/mol
LogP4.13
Rot. Bonds4

About 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea

1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea (PubChem CID 94120505) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea.

Molecular Properties

Compound Name1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
PubChem CID94120505
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
SMILESC[C@H](NC(=O)N(C)Cc1csc2ccccc12)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H21N3O3S/c1-13(14-7-8-18-17(9-14)23-20(25)11-27-18)22-21(26)24(2)10-15-12-28-19-6-4-3-5-16(15)19/h3-9,12-13H,10-11H2,1-2H3,(H,22,26)(H,23,25)/t13-/m0/s1
InChIKeyZWIQEMMJRNMOSW-ZDUSSCGKSA-N
XLogP4.13
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 75415471
N-(1-benzothiophen-3-ylmethyl)-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 86990633
N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-thiophen-2-ylacetamide
CID 38960523
2-(2-methylphenyl)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 38958990
1-methyl-1-(4-methylpentan-2-yl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 71892905
2-(4-methylphenyl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 43071969
2-(1,3-dioxoisoindol-2-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 43063607
3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride
CID 119728794
1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 94120490
N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide
CID 166407009
2-(2-methoxyethoxy)-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 94022978
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
CID 43135032

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea?
The IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea (CID 94120505) is 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea.
What is the SMILES notation for 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea?
The canonical SMILES for 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea is C[C@H](NC(=O)N(C)Cc1csc2ccccc12)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea?
The InChIKey is ZWIQEMMJRNMOSW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-13(14-7-8-18-17(9-14)23-20(25)11-27-18)22-21(26)24(2)10-15-12-28-19-6-4-3-5-16(15)19/h3-9,12-13H,10-11H2,1-2H3,(H,22,26)(H,23,25)/t13-/m0/s1.
What are the key properties of 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea?
1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea has a molecular weight of 395.48 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea is sourced from PubChem (CID 94120505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).