5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-N-[(3-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide

C28H29N5O3S — CID 130194040

IUPAC5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-N-[(3-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
SMILESCC[C@@H](NC(=O)c1ccc2[nH]ncc2c1)C(=O)N1CCc2sc(C(=O)NCc3cccc(C)c3)cc2C1
InChIInChI=1S/C28H29N5O3S/c1-3-22(31-26(34)19-7-8-23-20(12-19)15-30-32-23)28(36)33-10-9-24-21(16-33)13-25(37-24)27(35)29-14-18-6-4-5-17(2)11-18/h4-8,11-13,15,22H,3,9-10,14,16H2,1-2H3,(H,29,35)(H,30,32)(H,31,34)/t22-/m1/s1
InChIKeyRPBNDFXXVYNHPJ-JOCHJYFZSA-N
MW515.64 g/mol
LogP3.96
Rot. Bonds7

About 5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-N-[(3-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide

5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-N-[(3-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (PubChem CID 130194040) has the molecular formula C28H29N5O3S and a molecular weight of 515.64 g/mol. Its IUPAC name is 5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-N-[(3-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-N-[(3-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
PubChem CID130194040
Molecular FormulaC28H29N5O3S
Molecular Weight515.64 g/mol
Exact Mass515.20
IUPAC Name5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-N-[(3-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
SMILESCC[C@@H](NC(=O)c1ccc2[nH]ncc2c1)C(=O)N1CCc2sc(C(=O)NCc3cccc(C)c3)cc2C1
InChIInChI=1S/C28H29N5O3S/c1-3-22(31-26(34)19-7-8-23-20(12-19)15-30-32-23)28(36)33-10-9-24-21(16-33)13-25(37-24)27(35)29-14-18-6-4-5-17(2)11-18/h4-8,11-13,15,22H,3,9-10,14,16H2,1-2H3,(H,29,35)(H,30,32)(H,31,34)/t22-/m1/s1
InChIKeyRPBNDFXXVYNHPJ-JOCHJYFZSA-N
XLogP3.96
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-N-[(3-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The IUPAC name of 5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-N-[(3-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (CID 130194040) is 5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-N-[(3-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for 5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-N-[(3-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for 5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-N-[(3-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide is CC[C@@H](NC(=O)c1ccc2[nH]ncc2c1)C(=O)N1CCc2sc(C(=O)NCc3cccc(C)c3)cc2C1.
What is the InChIKey of 5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-N-[(3-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The InChIKey is RPBNDFXXVYNHPJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H29N5O3S/c1-3-22(31-26(34)19-7-8-23-20(12-19)15-30-32-23)28(36)33-10-9-24-21(16-33)13-25(37-24)27(35)29-14-18-6-4-5-17(2)11-18/h4-8,11-13,15,22H,3,9-10,14,16H2,1-2H3,(H,29,35)(H,30,32)(H,31,34)/t22-/m1/s1.
What are the key properties of 5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-N-[(3-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-N-[(3-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide has a molecular weight of 515.64 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-N-[(3-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 130194040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).