N-[5-[[3-(4-cyanooxan-4-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide

C27H23N5O3S — CID 67125589

IUPACN-[5-[[3-(4-cyanooxan-4-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C3(C#N)CCOCC3)c2)cc1NC(=O)c1cc2nccnc2s1
InChIInChI=1S/C27H23N5O3S/c1-17-5-6-20(14-21(17)32-25(34)23-15-22-26(36-23)30-10-9-29-22)31-24(33)18-3-2-4-19(13-18)27(16-28)7-11-35-12-8-27/h2-6,9-10,13-15H,7-8,11-12H2,1H3,(H,31,33)(H,32,34)
InChIKeyACPOPSQZRLIRTF-UHFFFAOYSA-N
MW497.58 g/mol
LogP5.08
Rot. Bonds5

About N-[5-[[3-(4-cyanooxan-4-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide

N-[5-[[3-(4-cyanooxan-4-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide (PubChem CID 67125589) has the molecular formula C27H23N5O3S and a molecular weight of 497.58 g/mol. Its IUPAC name is N-[5-[[3-(4-cyanooxan-4-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide.

Molecular Properties

Compound NameN-[5-[[3-(4-cyanooxan-4-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide
PubChem CID67125589
Molecular FormulaC27H23N5O3S
Molecular Weight497.58 g/mol
Exact Mass497.15
IUPAC NameN-[5-[[3-(4-cyanooxan-4-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C3(C#N)CCOCC3)c2)cc1NC(=O)c1cc2nccnc2s1
InChIInChI=1S/C27H23N5O3S/c1-17-5-6-20(14-21(17)32-25(34)23-15-22-26(36-23)30-10-9-29-22)31-24(33)18-3-2-4-19(13-18)27(16-28)7-11-35-12-8-27/h2-6,9-10,13-15H,7-8,11-12H2,1H3,(H,31,33)(H,32,34)
InChIKeyACPOPSQZRLIRTF-UHFFFAOYSA-N
XLogP5.08
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.58
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(4-cyanooxan-4-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide?
The IUPAC name of N-[5-[[3-(4-cyanooxan-4-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide (CID 67125589) is N-[5-[[3-(4-cyanooxan-4-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide.
What is the SMILES notation for N-[5-[[3-(4-cyanooxan-4-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide?
The canonical SMILES for N-[5-[[3-(4-cyanooxan-4-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide is Cc1ccc(NC(=O)c2cccc(C3(C#N)CCOCC3)c2)cc1NC(=O)c1cc2nccnc2s1.
What is the InChIKey of N-[5-[[3-(4-cyanooxan-4-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide?
The InChIKey is ACPOPSQZRLIRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3S/c1-17-5-6-20(14-21(17)32-25(34)23-15-22-26(36-23)30-10-9-29-22)31-24(33)18-3-2-4-19(13-18)27(16-28)7-11-35-12-8-27/h2-6,9-10,13-15H,7-8,11-12H2,1H3,(H,31,33)(H,32,34).
What are the key properties of N-[5-[[3-(4-cyanooxan-4-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide?
N-[5-[[3-(4-cyanooxan-4-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide has a molecular weight of 497.58 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-(4-cyanooxan-4-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide is sourced from PubChem (CID 67125589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).