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

C15H15IN2O2S — CID 79691305

IUPAC6-[ethylamino-(5-iodothiophen-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCCNC(c1csc(I)c1)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C15H15IN2O2S/c1-3-17-14(10-7-13(16)21-8-10)9-4-5-11-12(6-9)20-15(19)18(11)2/h4-8,14,17H,3H2,1-2H3
InChIKeyCDDMIJRDCMKMRR-UHFFFAOYSA-N
MW414.27 g/mol
LogP3.50
Rot. Bonds4

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

6-[ethylamino-(5-iodothiophen-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 79691305) has the molecular formula C15H15IN2O2S and a molecular weight of 414.27 g/mol. Its IUPAC name is 6-[ethylamino-(5-iodothiophen-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[ethylamino-(5-iodothiophen-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID79691305
Molecular FormulaC15H15IN2O2S
Molecular Weight414.27 g/mol
Exact Mass413.99
IUPAC Name6-[ethylamino-(5-iodothiophen-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCCNC(c1csc(I)c1)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C15H15IN2O2S/c1-3-17-14(10-7-13(16)21-8-10)9-4-5-11-12(6-9)20-15(19)18(11)2/h4-8,14,17H,3H2,1-2H3
InChIKeyCDDMIJRDCMKMRR-UHFFFAOYSA-N
XLogP3.50
TPSA47.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.27
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6-[(5-bromothiophen-2-yl)-(ethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62299487
5-[ethylamino-(5-iodothiophen-3-yl)methyl]-1-methyl-3H-indol-2-one
CID 79691115
N-[(5-iodothiophen-3-yl)-phenylmethyl]ethanamine
CID 79693571
N-[furan-3-yl-(5-iodothiophen-3-yl)methyl]ethanamine
CID 115855580
N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 107561865
N-[(3-fluoro-4-methoxyphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 79694017
6-[furan-2-yl(propylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62298953
N-[(5-iodothiophen-3-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 115808897
N-[(5-iodothiophen-3-yl)-[4-(2-methylbutan-2-yl)phenyl]methyl]ethanamine
CID 79691325
6-(5-iodothiophene-3-carbonyl)-3-methyl-1,3-benzoxazol-2-one
CID 79686040
N-[(4-cyclobutylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 105044981
6-(1-bromo-2-ethylbutyl)-3-methyl-1,3-benzoxazol-2-one
CID 62298969

Frequently Asked Questions

What is the IUPAC name of 6-[ethylamino-(5-iodothiophen-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[ethylamino-(5-iodothiophen-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one (CID 79691305) is 6-[ethylamino-(5-iodothiophen-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[ethylamino-(5-iodothiophen-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[ethylamino-(5-iodothiophen-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one is CCNC(c1csc(I)c1)c1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of 6-[ethylamino-(5-iodothiophen-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is CDDMIJRDCMKMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN2O2S/c1-3-17-14(10-7-13(16)21-8-10)9-4-5-11-12(6-9)20-15(19)18(11)2/h4-8,14,17H,3H2,1-2H3.
What are the key properties of 6-[ethylamino-(5-iodothiophen-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one?
6-[ethylamino-(5-iodothiophen-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 414.27 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[ethylamino-(5-iodothiophen-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 79691305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).