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-(2-morpholin-4-ylethylamino)thieno[2,3-b]pyrazine-6-carboxamide

C56H53ClN12O5S2 — CID 159551095

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-(2-morpholin-4-ylethylamino)thieno[2,3-b]pyrazine-6-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1NC(=O)c1cc2ncc(Cl)nc2s1.Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1NC(=O)c1cc2ncc(NCCN3CCOCC3)nc2s1
InChIInChI=1S/C31H33N7O3S.C25H20ClN5O2S/c1-20-7-8-23(35-28(39)21-5-4-6-22(15-21)31(2,3)19-32)16-24(20)36-29(40)26-17-25-30(42-26)37-27(18-34-25)33-9-10-38-11-13-41-14-12-38;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/h4-8,15-18H,9-14H2,1-3H3,(H,33,37)(H,35,39)(H,36,40);4-12H,1-3H3,(H,29,32)(H,30,33)
InChIKeyMFJYUXBAUUZYLH-UHFFFAOYSA-N
MW1073.71 g/mol
LogP11.01
Rot. Bonds14

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-(2-morpholin-4-ylethylamino)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-(2-morpholin-4-ylethylamino)thieno[2,3-b]pyrazine-6-carboxamide (PubChem CID 159551095) has the molecular formula C56H53ClN12O5S2 and a molecular weight of 1073.71 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-(2-morpholin-4-ylethylamino)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-(2-morpholin-4-ylethylamino)thieno[2,3-b]pyrazine-6-carboxamide
PubChem CID159551095
Molecular FormulaC56H53ClN12O5S2
Molecular Weight1073.71 g/mol
Exact Mass1072.34
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-(2-morpholin-4-ylethylamino)thieno[2,3-b]pyrazine-6-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1NC(=O)c1cc2ncc(Cl)nc2s1.Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1NC(=O)c1cc2ncc(NCCN3CCOCC3)nc2s1
InChIInChI=1S/C31H33N7O3S.C25H20ClN5O2S/c1-20-7-8-23(35-28(39)21-5-4-6-22(15-21)31(2,3)19-32)16-24(20)36-29(40)26-17-25-30(42-26)37-27(18-34-25)33-9-10-38-11-13-41-14-12-38;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/h4-8,15-18H,9-14H2,1-3H3,(H,33,37)(H,35,39)(H,36,40);4-12H,1-3H3,(H,29,32)(H,30,33)
InChIKeyMFJYUXBAUUZYLH-UHFFFAOYSA-N
XLogP11.01
TPSA240.04 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.71
LogP ≤ 511.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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-(2-morpholin-4-ylethylamino)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-(2-morpholin-4-ylethylamino)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-(2-morpholin-4-ylethylamino)thieno[2,3-b]pyrazine-6-carboxamide (CID 159551095) 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-(2-morpholin-4-ylethylamino)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-(2-morpholin-4-ylethylamino)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-(2-morpholin-4-ylethylamino)thieno[2,3-b]pyrazine-6-carboxamide is Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1NC(=O)c1cc2ncc(Cl)nc2s1.Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1NC(=O)c1cc2ncc(NCCN3CCOCC3)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-(2-morpholin-4-ylethylamino)thieno[2,3-b]pyrazine-6-carboxamide?
The InChIKey is MFJYUXBAUUZYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O3S.C25H20ClN5O2S/c1-20-7-8-23(35-28(39)21-5-4-6-22(15-21)31(2,3)19-32)16-24(20)36-29(40)26-17-25-30(42-26)37-27(18-34-25)33-9-10-38-11-13-41-14-12-38;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/h4-8,15-18H,9-14H2,1-3H3,(H,33,37)(H,35,39)(H,36,40);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-(2-morpholin-4-ylethylamino)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-(2-morpholin-4-ylethylamino)thieno[2,3-b]pyrazine-6-carboxamide has a molecular weight of 1073.71 g/mol, XLogP of 11.01, 14 rotatable bonds, 5 hydrogen bond donors, and 15 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-(2-morpholin-4-ylethylamino)thieno[2,3-b]pyrazine-6-carboxamide is sourced from PubChem (CID 159551095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).