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

C52H46ClN11O5S2 — CID 158002017

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-hydroxyethylamino)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(NCCO)nc2s1
InChIInChI=1S/C27H26N6O3S.C25H20ClN5O2S/c1-16-7-8-19(31-24(35)17-5-4-6-18(11-17)27(2,3)15-28)12-20(16)32-25(36)22-13-21-26(37-22)33-23(14-30-21)29-9-10-34;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/h4-8,11-14,34H,9-10H2,1-3H3,(H,29,33)(H,31,35)(H,32,36);4-12H,1-3H3,(H,29,32)(H,30,33)
InChIKeyFDVQSGZBUGPBSY-UHFFFAOYSA-N
MW1004.60 g/mol
LogP10.67
Rot. Bonds13

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-hydroxyethylamino)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-hydroxyethylamino)thieno[2,3-b]pyrazine-6-carboxamide (PubChem CID 158002017) has the molecular formula C52H46ClN11O5S2 and a molecular weight of 1004.60 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-(2-hydroxyethylamino)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-hydroxyethylamino)thieno[2,3-b]pyrazine-6-carboxamide
PubChem CID158002017
Molecular FormulaC52H46ClN11O5S2
Molecular Weight1004.60 g/mol
Exact Mass1003.28
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-hydroxyethylamino)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(NCCO)nc2s1
InChIInChI=1S/C27H26N6O3S.C25H20ClN5O2S/c1-16-7-8-19(31-24(35)17-5-4-6-18(11-17)27(2,3)15-28)12-20(16)32-25(36)22-13-21-26(37-22)33-23(14-30-21)29-9-10-34;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/h4-8,11-14,34H,9-10H2,1-3H3,(H,29,33)(H,31,35)(H,32,36);4-12H,1-3H3,(H,29,32)(H,30,33)
InChIKeyFDVQSGZBUGPBSY-UHFFFAOYSA-N
XLogP10.67
TPSA247.80 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001004.60
LogP ≤ 510.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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-hydroxyethylamino)thieno[2,3-b]pyrazine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-hydroxyethylamino)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-hydroxyethylamino)thieno[2,3-b]pyrazine-6-carboxamide (CID 158002017) 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-hydroxyethylamino)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-hydroxyethylamino)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-hydroxyethylamino)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(NCCO)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-hydroxyethylamino)thieno[2,3-b]pyrazine-6-carboxamide?
The InChIKey is FDVQSGZBUGPBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3S.C25H20ClN5O2S/c1-16-7-8-19(31-24(35)17-5-4-6-18(11-17)27(2,3)15-28)12-20(16)32-25(36)22-13-21-26(37-22)33-23(14-30-21)29-9-10-34;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/h4-8,11-14,34H,9-10H2,1-3H3,(H,29,33)(H,31,35)(H,32,36);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-hydroxyethylamino)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-hydroxyethylamino)thieno[2,3-b]pyrazine-6-carboxamide has a molecular weight of 1004.60 g/mol, XLogP of 10.67, 13 rotatable bonds, 6 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-hydroxyethylamino)thieno[2,3-b]pyrazine-6-carboxamide is sourced from PubChem (CID 158002017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).