2-[(3-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid

C15H14N2O3S — CID 116691552

IUPAC2-[(3-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid
SMILESCCc1ccsc1CNc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C15H14N2O3S/c1-2-9-5-6-21-13(9)8-16-15-17-11-4-3-10(14(18)19)7-12(11)20-15/h3-7H,2,8H2,1H3,(H,16,17)(H,18,19)
InChIKeyUWNPLSSCTXAEEG-UHFFFAOYSA-N
MW302.36 g/mol
LogP3.76
Rot. Bonds5

About 2-[(3-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid

2-[(3-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116691552) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-[(3-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(3-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid
PubChem CID116691552
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name2-[(3-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid
SMILESCCc1ccsc1CNc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C15H14N2O3S/c1-2-9-5-6-21-13(9)8-16-15-17-11-4-3-10(14(18)19)7-12(11)20-15/h3-7H,2,8H2,1H3,(H,16,17)(H,18,19)
InChIKeyUWNPLSSCTXAEEG-UHFFFAOYSA-N
XLogP3.76
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 106003988
2-[(4-methylphenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116690577
2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690735
2-(pyridin-3-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116690619
2-[2-(methanesulfonamido)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116690722
2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690440
2-(but-3-enylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116691651
2-(1-hydroxybutan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid
CID 114093801
2-(3-methylsulfanylbutylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116691680
2-[(4-methylmorpholin-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116691520
2-(1,4-dioxan-2-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116690808
2-(2-thiomorpholin-4-ylethylamino)-1,3-benzoxazole-6-carboxylic acid
CID 106325846

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[(3-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid (CID 116691552) is 2-[(3-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[(3-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[(3-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid is CCc1ccsc1CNc1nc2ccc(C(=O)O)cc2o1.
What is the InChIKey of 2-[(3-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is UWNPLSSCTXAEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-2-9-5-6-21-13(9)8-16-15-17-11-4-3-10(14(18)19)7-12(11)20-15/h3-7H,2,8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(3-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid?
2-[(3-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 302.36 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116691552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).