2-[(5-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid

C15H14N2O3S — CID 106003988

IUPAC2-[(5-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid
SMILESCCc1ccc(CNc2nc3ccc(C(=O)O)cc3o2)s1
InChIInChI=1S/C15H14N2O3S/c1-2-10-4-5-11(21-10)8-16-15-17-12-6-3-9(14(18)19)7-13(12)20-15/h3-7H,2,8H2,1H3,(H,16,17)(H,18,19)
InChIKeyNEXBSAYPTXNBII-UHFFFAOYSA-N
MW302.36 g/mol
LogP3.76
Rot. Bonds5

About 2-[(5-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid

2-[(5-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 106003988) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-[(5-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(5-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid
PubChem CID106003988
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name2-[(5-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid
SMILESCCc1ccc(CNc2nc3ccc(C(=O)O)cc3o2)s1
InChIInChI=1S/C15H14N2O3S/c1-2-10-4-5-11(21-10)8-16-15-17-12-6-3-9(14(18)19)7-13(12)20-15/h3-7H,2,8H2,1H3,(H,16,17)(H,18,19)
InChIKeyNEXBSAYPTXNBII-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-[(3-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116691552
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-[2-(methanesulfonamido)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116690722
2-(but-3-enylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116691651
2-(3-methylsulfanylbutylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116691680
2-(pyridin-3-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116690619
2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690440
2-(2-thiomorpholin-4-ylethylamino)-1,3-benzoxazole-6-carboxylic acid
CID 106325846
2-[2-(2-methylpyrazol-3-yl)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 103007459
2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-benzoxazole-6-carboxylic acid
CID 106034983
2-(1-hydroxybutan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid
CID 114093801

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[(5-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid (CID 106003988) is 2-[(5-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[(5-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[(5-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid is CCc1ccc(CNc2nc3ccc(C(=O)O)cc3o2)s1.
What is the InChIKey of 2-[(5-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is NEXBSAYPTXNBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-2-10-4-5-11(21-10)8-16-15-17-12-6-3-9(14(18)19)7-13(12)20-15/h3-7H,2,8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(5-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid?
2-[(5-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-[(5-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 106003988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).