tert-butyl 2-amino-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylate;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid;1-(6-methoxy-3-pyridinyl)ethanone

C65H63F2N5O13S3 — CID 158567943

IUPACtert-butyl 2-amino-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylate;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid;1-(6-methoxy-3-pyridinyl)ethanone
SMILESCOc1ccc(-c2csc(CC(=O)c3cccc(F)c3)c2C(=O)O)cn1.COc1ccc(-c2csc(CC(=O)c3cccc(F)c3)c2C(=O)OC(C)(C)C)cn1.COc1ccc(-c2csc(N)c2C(=O)OC(C)(C)C)cn1.COc1ccc(C(C)=O)cn1
InChIInChI=1S/C23H22FNO4S.C19H14FNO4S.C15H18N2O3S.C8H9NO2/c1-23(2,3)29-22(27)21-17(15-8-9-20(28-4)25-12-15)13-30-19(21)11-18(26)14-6-5-7-16(24)10-14;1-25-17-6-5-12(9-21-17)14-10-26-16(18(14)19(23)24)8-15(22)11-3-2-4-13(20)7-11;1-15(2,3)20-14(18)12-10(8-21-13(12)16)9-5-6-11(19-4)17-7-9;1-6(10)7-3-4-8(11-2)9-5-7/h5-10,12-13H,11H2,1-4H3;2-7,9-10H,8H2,1H3,(H,23,24);5-8H,16H2,1-4H3;3-5H,1-2H3
InChIKeyHRSGPQRQXBAGGF-UHFFFAOYSA-N
MW1256.44 g/mol
LogP14.07
Rot. Bonds17

About tert-butyl 2-amino-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylate;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid;1-(6-methoxy-3-pyridinyl)ethanone

tert-butyl 2-amino-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylate;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid;1-(6-methoxy-3-pyridinyl)ethanone (PubChem CID 158567943) has the molecular formula C65H63F2N5O13S3 and a molecular weight of 1256.44 g/mol. Its IUPAC name is tert-butyl 2-amino-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylate;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid;1-(6-methoxy-3-pyridinyl)ethanone.

Molecular Properties

Compound Nametert-butyl 2-amino-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylate;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid;1-(6-methoxy-3-pyridinyl)ethanone
PubChem CID158567943
Molecular FormulaC65H63F2N5O13S3
Molecular Weight1256.44 g/mol
Exact Mass1255.36
IUPAC Nametert-butyl 2-amino-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylate;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid;1-(6-methoxy-3-pyridinyl)ethanone
SMILESCOc1ccc(-c2csc(CC(=O)c3cccc(F)c3)c2C(=O)O)cn1.COc1ccc(-c2csc(CC(=O)c3cccc(F)c3)c2C(=O)OC(C)(C)C)cn1.COc1ccc(-c2csc(N)c2C(=O)OC(C)(C)C)cn1.COc1ccc(C(C)=O)cn1
InChIInChI=1S/C23H22FNO4S.C19H14FNO4S.C15H18N2O3S.C8H9NO2/c1-23(2,3)29-22(27)21-17(15-8-9-20(28-4)25-12-15)13-30-19(21)11-18(26)14-6-5-7-16(24)10-14;1-25-17-6-5-12(9-21-17)14-10-26-16(18(14)19(23)24)8-15(22)11-3-2-4-13(20)7-11;1-15(2,3)20-14(18)12-10(8-21-13(12)16)9-5-6-11(19-4)17-7-9;1-6(10)7-3-4-8(11-2)9-5-7/h5-10,12-13H,11H2,1-4H3;2-7,9-10H,8H2,1H3,(H,23,24);5-8H,16H2,1-4H3;3-5H,1-2H3
InChIKeyHRSGPQRQXBAGGF-UHFFFAOYSA-N
XLogP14.07
TPSA255.61 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001256.44
LogP ≤ 514.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Analyze tert-butyl 2-amino-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylate;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid;1-(6-methoxy-3-pyridinyl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-(1-Benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid;2-(1-benzofuran-2-carbonylamino)-4-(6-fluoro-3-pyridinyl)thiophene-3-carboxylic acid
CID 68524221
4-(6-Chloro-3-pyridinyl)-2-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid;2-[(3-fluorobenzoyl)amino]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid;2-[(3-fluorobenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid
CID 87484384
4-(5-Chloro-2-pyridinyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(6-chloro-3-pyridinyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(6-methoxy-3-pyridinyl)-2-[2-(3-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid
CID 157305442
Tert-butyl 2-amino-4-pyrazin-2-ylthiophene-3-carboxylate;tert-butyl 2-cyanoacetate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylate;3-fluorobenzoyl chloride;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylic acid;1-pyrazin-2-ylethanone
CID 158197953
N-[3-acetyl-4-(6-methoxy-3-pyridinyl)thiophen-2-yl]-3-fluorobenzamide;1-[2-amino-4-(6-methoxy-3-pyridinyl)thiophen-3-yl]ethanone;2-[(3-fluorobenzoyl)amino]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid;1-(6-methoxy-3-pyridinyl)ethanone
CID 161195803
Tert-butyl 2-amino-4-pyrazin-2-ylthiophene-3-carboxylate;tert-butyl 2-cyanoacetate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylate;3-fluorobenzoyl chloride;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylic acid;methane;1-pyrazin-2-ylethanone
CID 161315966

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylate;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid;1-(6-methoxy-3-pyridinyl)ethanone?
The IUPAC name of tert-butyl 2-amino-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylate;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid;1-(6-methoxy-3-pyridinyl)ethanone (CID 158567943) is tert-butyl 2-amino-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylate;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid;1-(6-methoxy-3-pyridinyl)ethanone.
What is the SMILES notation for tert-butyl 2-amino-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylate;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid;1-(6-methoxy-3-pyridinyl)ethanone?
The canonical SMILES for tert-butyl 2-amino-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylate;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid;1-(6-methoxy-3-pyridinyl)ethanone is COc1ccc(-c2csc(CC(=O)c3cccc(F)c3)c2C(=O)O)cn1.COc1ccc(-c2csc(CC(=O)c3cccc(F)c3)c2C(=O)OC(C)(C)C)cn1.COc1ccc(-c2csc(N)c2C(=O)OC(C)(C)C)cn1.COc1ccc(C(C)=O)cn1.
What is the InChIKey of tert-butyl 2-amino-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylate;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid;1-(6-methoxy-3-pyridinyl)ethanone?
The InChIKey is HRSGPQRQXBAGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO4S.C19H14FNO4S.C15H18N2O3S.C8H9NO2/c1-23(2,3)29-22(27)21-17(15-8-9-20(28-4)25-12-15)13-30-19(21)11-18(26)14-6-5-7-16(24)10-14;1-25-17-6-5-12(9-21-17)14-10-26-16(18(14)19(23)24)8-15(22)11-3-2-4-13(20)7-11;1-15(2,3)20-14(18)12-10(8-21-13(12)16)9-5-6-11(19-4)17-7-9;1-6(10)7-3-4-8(11-2)9-5-7/h5-10,12-13H,11H2,1-4H3;2-7,9-10H,8H2,1H3,(H,23,24);5-8H,16H2,1-4H3;3-5H,1-2H3.
What are the key properties of tert-butyl 2-amino-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylate;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid;1-(6-methoxy-3-pyridinyl)ethanone?
tert-butyl 2-amino-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylate;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid;1-(6-methoxy-3-pyridinyl)ethanone has a molecular weight of 1256.44 g/mol, XLogP of 14.07, 17 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylate;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid;1-(6-methoxy-3-pyridinyl)ethanone is sourced from PubChem (CID 158567943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).