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

C58H63ClN14O4S2 — CID 162254749

IUPACbis(N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-[2-(dimethylamino)ethylamino]thieno[2,3-b]pyrazine-6-carboxamide);hydrochloride
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1NC(=O)c1cc2ncc(NCCN(C)C)nc2s1.Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1NC(=O)c1cc2ncc(NCCN(C)C)nc2s1.Cl
InChIInChI=1S/2C29H31N7O2S.ClH/c2*1-18-9-10-21(33-26(37)19-7-6-8-20(13-19)29(2,3)17-30)14-22(18)34-27(38)24-15-23-28(39-24)35-25(16-32-23)31-11-12-36(4)5;/h2*6-10,13-16H,11-12H2,1-5H3,(H,31,35)(H,33,37)(H,34,38);1H
InChIKeyVLWFMUDONGOVAI-UHFFFAOYSA-N
MW1119.82 g/mol
LogP10.98
Rot. Bonds18

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

bis(N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-[2-(dimethylamino)ethylamino]thieno[2,3-b]pyrazine-6-carboxamide);hydrochloride (PubChem CID 162254749) has the molecular formula C58H63ClN14O4S2 and a molecular weight of 1119.82 g/mol. Its IUPAC name is bis(N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-[2-(dimethylamino)ethylamino]thieno[2,3-b]pyrazine-6-carboxamide);hydrochloride.

Molecular Properties

Compound Namebis(N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-[2-(dimethylamino)ethylamino]thieno[2,3-b]pyrazine-6-carboxamide);hydrochloride
PubChem CID162254749
Molecular FormulaC58H63ClN14O4S2
Molecular Weight1119.82 g/mol
Exact Mass1118.43
IUPAC Namebis(N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-[2-(dimethylamino)ethylamino]thieno[2,3-b]pyrazine-6-carboxamide);hydrochloride
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1NC(=O)c1cc2ncc(NCCN(C)C)nc2s1.Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1NC(=O)c1cc2ncc(NCCN(C)C)nc2s1.Cl
InChIInChI=1S/2C29H31N7O2S.ClH/c2*1-18-9-10-21(33-26(37)19-7-6-8-20(13-19)29(2,3)17-30)14-22(18)34-27(38)24-15-23-28(39-24)35-25(16-32-23)31-11-12-36(4)5;/h2*6-10,13-16H,11-12H2,1-5H3,(H,31,35)(H,33,37)(H,34,38);1H
InChIKeyVLWFMUDONGOVAI-UHFFFAOYSA-N
XLogP10.98
TPSA246.08 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001119.82
LogP ≤ 510.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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

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Frequently Asked Questions

What is the IUPAC name of bis(N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-[2-(dimethylamino)ethylamino]thieno[2,3-b]pyrazine-6-carboxamide);hydrochloride?
The IUPAC name of bis(N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-[2-(dimethylamino)ethylamino]thieno[2,3-b]pyrazine-6-carboxamide);hydrochloride (CID 162254749) is bis(N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-[2-(dimethylamino)ethylamino]thieno[2,3-b]pyrazine-6-carboxamide);hydrochloride.
What is the SMILES notation for bis(N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-[2-(dimethylamino)ethylamino]thieno[2,3-b]pyrazine-6-carboxamide);hydrochloride?
The canonical SMILES for bis(N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-[2-(dimethylamino)ethylamino]thieno[2,3-b]pyrazine-6-carboxamide);hydrochloride is Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1NC(=O)c1cc2ncc(NCCN(C)C)nc2s1.Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1NC(=O)c1cc2ncc(NCCN(C)C)nc2s1.Cl.
What is the InChIKey of bis(N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-[2-(dimethylamino)ethylamino]thieno[2,3-b]pyrazine-6-carboxamide);hydrochloride?
The InChIKey is VLWFMUDONGOVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H31N7O2S.ClH/c2*1-18-9-10-21(33-26(37)19-7-6-8-20(13-19)29(2,3)17-30)14-22(18)34-27(38)24-15-23-28(39-24)35-25(16-32-23)31-11-12-36(4)5;/h2*6-10,13-16H,11-12H2,1-5H3,(H,31,35)(H,33,37)(H,34,38);1H.
What are the key properties of bis(N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-[2-(dimethylamino)ethylamino]thieno[2,3-b]pyrazine-6-carboxamide);hydrochloride?
bis(N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-[2-(dimethylamino)ethylamino]thieno[2,3-b]pyrazine-6-carboxamide);hydrochloride has a molecular weight of 1119.82 g/mol, XLogP of 10.98, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-[2-(dimethylamino)ethylamino]thieno[2,3-b]pyrazine-6-carboxamide);hydrochloride is sourced from PubChem (CID 162254749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).