6-[(5-bromothiophen-2-yl)-(ethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one

C15H15BrN2O2S — CID 62299487

IUPAC6-[(5-bromothiophen-2-yl)-(ethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCCNC(c1ccc2c(c1)oc(=O)n2C)c1ccc(Br)s1
InChIInChI=1S/C15H15BrN2O2S/c1-3-17-14(12-6-7-13(16)21-12)9-4-5-10-11(8-9)20-15(19)18(10)2/h4-8,14,17H,3H2,1-2H3
InChIKeyGBAZRTUHZNMNNW-UHFFFAOYSA-N
MW367.27 g/mol
LogP3.65
Rot. Bonds4

About 6-[(5-bromothiophen-2-yl)-(ethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one

6-[(5-bromothiophen-2-yl)-(ethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 62299487) has the molecular formula C15H15BrN2O2S and a molecular weight of 367.27 g/mol. Its IUPAC name is 6-[(5-bromothiophen-2-yl)-(ethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(5-bromothiophen-2-yl)-(ethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID62299487
Molecular FormulaC15H15BrN2O2S
Molecular Weight367.27 g/mol
Exact Mass366.00
IUPAC Name6-[(5-bromothiophen-2-yl)-(ethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCCNC(c1ccc2c(c1)oc(=O)n2C)c1ccc(Br)s1
InChIInChI=1S/C15H15BrN2O2S/c1-3-17-14(12-6-7-13(16)21-12)9-4-5-10-11(8-9)20-15(19)18(10)2/h4-8,14,17H,3H2,1-2H3
InChIKeyGBAZRTUHZNMNNW-UHFFFAOYSA-N
XLogP3.65
TPSA47.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[ethylamino-(5-iodothiophen-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 79691305
6-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 80538786
6-(1-bromo-2-ethylbutyl)-3-methyl-1,3-benzoxazol-2-one
CID 62298969
6-[bromo(dimethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116915103
N-[(5-bromothiophen-2-yl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80533919
6-[furan-2-yl(propylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62298953
6-(1-chloro-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62300717
6-(1-bromo-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62301096
N-[(5-bromothiophen-2-yl)-(3-chloro-5-methylphenyl)methyl]ethanamine
CID 81323789
6-[ethylamino(oxan-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62300021
3-methyl-6-[2-methyl-1-(propylamino)butyl]-1,3-benzoxazol-2-one
CID 62300194
N-[(5-bromothiophen-2-yl)-(5-fluoro-1-benzofuran-2-yl)methyl]ethanamine
CID 114728748

Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromothiophen-2-yl)-(ethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(5-bromothiophen-2-yl)-(ethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one (CID 62299487) is 6-[(5-bromothiophen-2-yl)-(ethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(5-bromothiophen-2-yl)-(ethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(5-bromothiophen-2-yl)-(ethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one is CCNC(c1ccc2c(c1)oc(=O)n2C)c1ccc(Br)s1.
What is the InChIKey of 6-[(5-bromothiophen-2-yl)-(ethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is GBAZRTUHZNMNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2S/c1-3-17-14(12-6-7-13(16)21-12)9-4-5-10-11(8-9)20-15(19)18(10)2/h4-8,14,17H,3H2,1-2H3.
What are the key properties of 6-[(5-bromothiophen-2-yl)-(ethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one?
6-[(5-bromothiophen-2-yl)-(ethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 367.27 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromothiophen-2-yl)-(ethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 62299487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).