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-methoxyethylamino)thieno[2,3-b]pyrazine-6-carboxamide

C53H48ClN11O5S2 — CID 159720437

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-methoxyethylamino)thieno[2,3-b]pyrazine-6-carboxamide
SMILESCOCCNc1cnc2cc(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/C28H28N6O3S.C25H20ClN5O2S/c1-17-8-9-20(32-25(35)18-6-5-7-19(12-18)28(2,3)16-29)13-21(17)33-26(36)23-14-22-27(38-23)34-24(15-31-22)30-10-11-37-4;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/h5-9,12-15H,10-11H2,1-4H3,(H,30,34)(H,32,35)(H,33,36);4-12H,1-3H3,(H,29,32)(H,30,33)
InChIKeyMZYSEPSDOITPLW-UHFFFAOYSA-N
MW1018.63 g/mol
LogP11.32
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-methoxyethylamino)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-methoxyethylamino)thieno[2,3-b]pyrazine-6-carboxamide (PubChem CID 159720437) has the molecular formula C53H48ClN11O5S2 and a molecular weight of 1018.63 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-methoxyethylamino)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-methoxyethylamino)thieno[2,3-b]pyrazine-6-carboxamide
PubChem CID159720437
Molecular FormulaC53H48ClN11O5S2
Molecular Weight1018.63 g/mol
Exact Mass1017.30
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-methoxyethylamino)thieno[2,3-b]pyrazine-6-carboxamide
SMILESCOCCNc1cnc2cc(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/C28H28N6O3S.C25H20ClN5O2S/c1-17-8-9-20(32-25(35)18-6-5-7-19(12-18)28(2,3)16-29)13-21(17)33-26(36)23-14-22-27(38-23)34-24(15-31-22)30-10-11-37-4;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/h5-9,12-15H,10-11H2,1-4H3,(H,30,34)(H,32,35)(H,33,36);4-12H,1-3H3,(H,29,32)(H,30,33)
InChIKeyMZYSEPSDOITPLW-UHFFFAOYSA-N
XLogP11.32
TPSA236.80 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.63
LogP ≤ 511.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-methoxyethylamino)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-methoxyethylamino)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-methoxyethylamino)thieno[2,3-b]pyrazine-6-carboxamide (CID 159720437) 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-methoxyethylamino)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-methoxyethylamino)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-methoxyethylamino)thieno[2,3-b]pyrazine-6-carboxamide is COCCNc1cnc2cc(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-(2-methoxyethylamino)thieno[2,3-b]pyrazine-6-carboxamide?
The InChIKey is MZYSEPSDOITPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3S.C25H20ClN5O2S/c1-17-8-9-20(32-25(35)18-6-5-7-19(12-18)28(2,3)16-29)13-21(17)33-26(36)23-14-22-27(38-23)34-24(15-31-22)30-10-11-37-4;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/h5-9,12-15H,10-11H2,1-4H3,(H,30,34)(H,32,35)(H,33,36);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-methoxyethylamino)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-methoxyethylamino)thieno[2,3-b]pyrazine-6-carboxamide has a molecular weight of 1018.63 g/mol, XLogP of 11.32, 14 rotatable bonds, 5 hydrogen bond donors, and 14 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-methoxyethylamino)thieno[2,3-b]pyrazine-6-carboxamide is sourced from PubChem (CID 159720437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).