N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-ethoxythieno[2,3-b]pyrazine-6-carboxamide;3-ethoxythieno[2,3-b]pyrazine-6-carboxylic acid;methyl 3-chlorothieno[2,3-b]pyrazine-6-carboxylate

C44H38ClN9O8S3 — CID 160851265

IUPACN-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-ethoxythieno[2,3-b]pyrazine-6-carboxamide;3-ethoxythieno[2,3-b]pyrazine-6-carboxylic acid;methyl 3-chlorothieno[2,3-b]pyrazine-6-carboxylate
SMILESCCOc1cnc2cc(C(=O)Nc3cc(NC(=O)c4cccc(C(C)(C)C#N)c4)ccc3C)sc2n1.CCOc1cnc2cc(C(=O)O)sc2n1.COC(=O)c1cc2ncc(Cl)nc2s1
InChIInChI=1S/C27H25N5O3S.C9H8N2O3S.C8H5ClN2O2S/c1-5-35-23-14-29-21-13-22(36-26(21)32-23)25(34)31-20-12-19(10-9-16(20)2)30-24(33)17-7-6-8-18(11-17)27(3,4)15-28;1-2-14-7-4-10-5-3-6(9(12)13)15-8(5)11-7;1-13-8(12)5-2-4-7(14-5)11-6(9)3-10-4/h6-14H,5H2,1-4H3,(H,30,33)(H,31,34);3-4H,2H2,1H3,(H,12,13);2-3H,1H3
InChIKeySJHGNTRZWYFQBP-UHFFFAOYSA-N
MW952.50 g/mol
LogP9.62
Rot. Bonds11

About N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-ethoxythieno[2,3-b]pyrazine-6-carboxamide;3-ethoxythieno[2,3-b]pyrazine-6-carboxylic acid;methyl 3-chlorothieno[2,3-b]pyrazine-6-carboxylate

N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-ethoxythieno[2,3-b]pyrazine-6-carboxamide;3-ethoxythieno[2,3-b]pyrazine-6-carboxylic acid;methyl 3-chlorothieno[2,3-b]pyrazine-6-carboxylate (PubChem CID 160851265) has the molecular formula C44H38ClN9O8S3 and a molecular weight of 952.50 g/mol. Its IUPAC name is N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-ethoxythieno[2,3-b]pyrazine-6-carboxamide;3-ethoxythieno[2,3-b]pyrazine-6-carboxylic acid;methyl 3-chlorothieno[2,3-b]pyrazine-6-carboxylate.

Molecular Properties

Compound NameN-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-ethoxythieno[2,3-b]pyrazine-6-carboxamide;3-ethoxythieno[2,3-b]pyrazine-6-carboxylic acid;methyl 3-chlorothieno[2,3-b]pyrazine-6-carboxylate
PubChem CID160851265
Molecular FormulaC44H38ClN9O8S3
Molecular Weight952.50 g/mol
Exact Mass951.17
IUPAC NameN-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-ethoxythieno[2,3-b]pyrazine-6-carboxamide;3-ethoxythieno[2,3-b]pyrazine-6-carboxylic acid;methyl 3-chlorothieno[2,3-b]pyrazine-6-carboxylate
SMILESCCOc1cnc2cc(C(=O)Nc3cc(NC(=O)c4cccc(C(C)(C)C#N)c4)ccc3C)sc2n1.CCOc1cnc2cc(C(=O)O)sc2n1.COC(=O)c1cc2ncc(Cl)nc2s1
InChIInChI=1S/C27H25N5O3S.C9H8N2O3S.C8H5ClN2O2S/c1-5-35-23-14-29-21-13-22(36-26(21)32-23)25(34)31-20-12-19(10-9-16(20)2)30-24(33)17-7-6-8-18(11-17)27(3,4)15-28;1-2-14-7-4-10-5-3-6(9(12)13)15-8(5)11-7;1-13-8(12)5-2-4-7(14-5)11-6(9)3-10-4/h6-14H,5H2,1-4H3,(H,30,33)(H,31,34);3-4H,2H2,1H3,(H,12,13);2-3H,1H3
InChIKeySJHGNTRZWYFQBP-UHFFFAOYSA-N
XLogP9.62
TPSA241.39 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.50
LogP ≤ 59.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-ethoxythieno[2,3-b]pyrazine-6-carboxamide;3-ethoxythieno[2,3-b]pyrazine-6-carboxylic acid;methyl 3-chlorothieno[2,3-b]pyrazine-6-carboxylate with MolForge

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Related Compounds

N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-[ethyl-(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate;ethyl 7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate;hydrochloride
CID 160511390
2-chloro-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;2-chlorothieno[2,3-b]pyrazine-6-carboxylic acid;methyl 5-chloro-4-nitrothiophene-2-carboxylate;methyl 2-chlorothieno[2,3-b]pyrazine-6-carboxylate;methyl 5-[(2-ethoxy-2-oxoethyl)amino]-4-nitrothiophene-2-carboxylate;methyl 5-oxo-6,7-dihydro-4H-thieno[2,3-b]pyridine-2-carboxylate;methyl 5-oxo-4H-thieno[2,3-b]pyridine-2-carboxylate
CID 159174046
sodium;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-ethoxythieno[2,3-b]pyrazine-6-carboxamide;ethanol;2-ethoxythieno[2,3-b]pyrazine-6-carbonyl chloride;2-ethoxythieno[2,3-b]pyrazine-6-carboxylic acid;methyl 2-chlorothieno[2,3-b]pyrazine-6-carboxylate;thionyl dichloride;hydroxide
CID 159205557
N-(5-amino-2-methylphenyl)thieno[2,3-b]pyrazine-6-carboxamide;3-(4-cyanooxan-4-yl)benzoic acid;N-[5-[[3-(4-cyanooxan-4-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;methane;methyl 3-(cyanomethyl)benzoate;methyl 3-(4-cyanooxan-4-yl)benzoate
CID 160749586
N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;6-(bromomethyl)thieno[2,3-b]pyrazine;3-(2-cyanopropan-2-yl)-N-[4-methyl-3-(thieno[2,3-b]pyrazin-6-ylmethylamino)phenyl]benzamide;ethyl thieno[2,3-b]pyrazine-6-carboxylate;thieno[2,3-b]pyrazine-6-carboxylic acid;thieno[2,3-b]pyrazin-6-ylmethanol;hydrochloride
CID 161475976
N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;7-bromo-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-aminothieno[2,3-b]pyrazine-6-carboxylate;ethyl 7-bromothieno[2,3-b]pyrazine-6-carboxylate;hydrochloride
CID 162091298

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-ethoxythieno[2,3-b]pyrazine-6-carboxamide;3-ethoxythieno[2,3-b]pyrazine-6-carboxylic acid;methyl 3-chlorothieno[2,3-b]pyrazine-6-carboxylate?
The IUPAC name of N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-ethoxythieno[2,3-b]pyrazine-6-carboxamide;3-ethoxythieno[2,3-b]pyrazine-6-carboxylic acid;methyl 3-chlorothieno[2,3-b]pyrazine-6-carboxylate (CID 160851265) is N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-ethoxythieno[2,3-b]pyrazine-6-carboxamide;3-ethoxythieno[2,3-b]pyrazine-6-carboxylic acid;methyl 3-chlorothieno[2,3-b]pyrazine-6-carboxylate.
What is the SMILES notation for N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-ethoxythieno[2,3-b]pyrazine-6-carboxamide;3-ethoxythieno[2,3-b]pyrazine-6-carboxylic acid;methyl 3-chlorothieno[2,3-b]pyrazine-6-carboxylate?
The canonical SMILES for N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-ethoxythieno[2,3-b]pyrazine-6-carboxamide;3-ethoxythieno[2,3-b]pyrazine-6-carboxylic acid;methyl 3-chlorothieno[2,3-b]pyrazine-6-carboxylate is CCOc1cnc2cc(C(=O)Nc3cc(NC(=O)c4cccc(C(C)(C)C#N)c4)ccc3C)sc2n1.CCOc1cnc2cc(C(=O)O)sc2n1.COC(=O)c1cc2ncc(Cl)nc2s1.
What is the InChIKey of N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-ethoxythieno[2,3-b]pyrazine-6-carboxamide;3-ethoxythieno[2,3-b]pyrazine-6-carboxylic acid;methyl 3-chlorothieno[2,3-b]pyrazine-6-carboxylate?
The InChIKey is SJHGNTRZWYFQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S.C9H8N2O3S.C8H5ClN2O2S/c1-5-35-23-14-29-21-13-22(36-26(21)32-23)25(34)31-20-12-19(10-9-16(20)2)30-24(33)17-7-6-8-18(11-17)27(3,4)15-28;1-2-14-7-4-10-5-3-6(9(12)13)15-8(5)11-7;1-13-8(12)5-2-4-7(14-5)11-6(9)3-10-4/h6-14H,5H2,1-4H3,(H,30,33)(H,31,34);3-4H,2H2,1H3,(H,12,13);2-3H,1H3.
What are the key properties of N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-ethoxythieno[2,3-b]pyrazine-6-carboxamide;3-ethoxythieno[2,3-b]pyrazine-6-carboxylic acid;methyl 3-chlorothieno[2,3-b]pyrazine-6-carboxylate?
N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-ethoxythieno[2,3-b]pyrazine-6-carboxamide;3-ethoxythieno[2,3-b]pyrazine-6-carboxylic acid;methyl 3-chlorothieno[2,3-b]pyrazine-6-carboxylate has a molecular weight of 952.50 g/mol, XLogP of 9.62, 11 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-ethoxythieno[2,3-b]pyrazine-6-carboxamide;3-ethoxythieno[2,3-b]pyrazine-6-carboxylic acid;methyl 3-chlorothieno[2,3-b]pyrazine-6-carboxylate is sourced from PubChem (CID 160851265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).