3-chloro-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide

C52H46ClN11O4S2 — CID 158977961

IUPAC3-chloro-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide
SMILESCCNc1cnc2cc(C(=O)Nc3cc(NC(=O)c4cccc(C(C)(C)C#N)c4)ccc3C)sc2n1.Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1NC(=O)c1cc2ncc(Cl)nc2s1
InChIInChI=1S/C27H26N6O2S.C25H20ClN5O2S/c1-5-29-23-14-30-21-13-22(36-26(21)33-23)25(35)32-20-12-19(10-9-16(20)2)31-24(34)17-7-6-8-18(11-17)27(3,4)15-28;1-14-7-8-17(29-22(32)15-5-4-6-16(9-15)25(2,3)13-27)10-18(14)30-23(33)20-11-19-24(34-20)31-21(26)12-28-19/h6-14H,5H2,1-4H3,(H,29,33)(H,31,34)(H,32,35);4-12H,1-3H3,(H,29,32)(H,30,33)
InChIKeyJOPZVEJIXGQOHT-UHFFFAOYSA-N
MW988.60 g/mol
LogP11.70
Rot. Bonds12

About 3-chloro-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide

3-chloro-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide (PubChem CID 158977961) has the molecular formula C52H46ClN11O4S2 and a molecular weight of 988.60 g/mol. Its IUPAC name is 3-chloro-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide
PubChem CID158977961
Molecular FormulaC52H46ClN11O4S2
Molecular Weight988.60 g/mol
Exact Mass987.29
IUPAC Name3-chloro-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide
SMILESCCNc1cnc2cc(C(=O)Nc3cc(NC(=O)c4cccc(C(C)(C)C#N)c4)ccc3C)sc2n1.Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1NC(=O)c1cc2ncc(Cl)nc2s1
InChIInChI=1S/C27H26N6O2S.C25H20ClN5O2S/c1-5-29-23-14-30-21-13-22(36-26(21)33-23)25(35)32-20-12-19(10-9-16(20)2)31-24(34)17-7-6-8-18(11-17)27(3,4)15-28;1-14-7-8-17(29-22(32)15-5-4-6-16(9-15)25(2,3)13-27)10-18(14)30-23(33)20-11-19-24(34-20)31-21(26)12-28-19/h6-14H,5H2,1-4H3,(H,29,33)(H,31,34)(H,32,35);4-12H,1-3H3,(H,29,32)(H,30,33)
InChIKeyJOPZVEJIXGQOHT-UHFFFAOYSA-N
XLogP11.70
TPSA227.57 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.60
LogP ≤ 511.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 3-chloro-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide?
The IUPAC name of 3-chloro-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide (CID 158977961) is 3-chloro-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide.
What is the SMILES notation for 3-chloro-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide?
The canonical SMILES for 3-chloro-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide is CCNc1cnc2cc(C(=O)Nc3cc(NC(=O)c4cccc(C(C)(C)C#N)c4)ccc3C)sc2n1.Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1NC(=O)c1cc2ncc(Cl)nc2s1.
What is the InChIKey of 3-chloro-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide?
The InChIKey is JOPZVEJIXGQOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2S.C25H20ClN5O2S/c1-5-29-23-14-30-21-13-22(36-26(21)33-23)25(35)32-20-12-19(10-9-16(20)2)31-24(34)17-7-6-8-18(11-17)27(3,4)15-28;1-14-7-8-17(29-22(32)15-5-4-6-16(9-15)25(2,3)13-27)10-18(14)30-23(33)20-11-19-24(34-20)31-21(26)12-28-19/h6-14H,5H2,1-4H3,(H,29,33)(H,31,34)(H,32,35);4-12H,1-3H3,(H,29,32)(H,30,33).
What are the key properties of 3-chloro-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide?
3-chloro-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide has a molecular weight of 988.60 g/mol, XLogP of 11.70, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide is sourced from PubChem (CID 158977961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).