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

C21H23N5O3S — CID 130194191

IUPACN-methyl-5-[(2R)-2-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
SMILESCC[C@@H](NC(=O)c1cnc2[nH]ccc2c1)C(=O)N1CCc2sc(C(=O)NC)cc2C1
InChIInChI=1S/C21H23N5O3S/c1-3-15(25-19(27)13-8-12-4-6-23-18(12)24-10-13)21(29)26-7-5-16-14(11-26)9-17(30-16)20(28)22-2/h4,6,8-10,15H,3,5,7,11H2,1-2H3,(H,22,28)(H,23,24)(H,25,27)/t15-/m1/s1
InChIKeySMENKYTXHDCDOV-OAHLLOKOSA-N
MW425.51 g/mol
LogP2.08
Rot. Bonds5

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

N-methyl-5-[(2R)-2-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (PubChem CID 130194191) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-methyl-5-[(2R)-2-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-5-[(2R)-2-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
PubChem CID130194191
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC NameN-methyl-5-[(2R)-2-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
SMILESCC[C@@H](NC(=O)c1cnc2[nH]ccc2c1)C(=O)N1CCc2sc(C(=O)NC)cc2C1
InChIInChI=1S/C21H23N5O3S/c1-3-15(25-19(27)13-8-12-4-6-23-18(12)24-10-13)21(29)26-7-5-16-14(11-26)9-17(30-16)20(28)22-2/h4,6,8-10,15H,3,5,7,11H2,1-2H3,(H,22,28)(H,23,24)(H,25,27)/t15-/m1/s1
InChIKeySMENKYTXHDCDOV-OAHLLOKOSA-N
XLogP2.08
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[(2R)-2-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The IUPAC name of N-methyl-5-[(2R)-2-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (CID 130194191) is N-methyl-5-[(2R)-2-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for N-methyl-5-[(2R)-2-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for N-methyl-5-[(2R)-2-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide is CC[C@@H](NC(=O)c1cnc2[nH]ccc2c1)C(=O)N1CCc2sc(C(=O)NC)cc2C1.
What is the InChIKey of N-methyl-5-[(2R)-2-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The InChIKey is SMENKYTXHDCDOV-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-3-15(25-19(27)13-8-12-4-6-23-18(12)24-10-13)21(29)26-7-5-16-14(11-26)9-17(30-16)20(28)22-2/h4,6,8-10,15H,3,5,7,11H2,1-2H3,(H,22,28)(H,23,24)(H,25,27)/t15-/m1/s1.
What are the key properties of N-methyl-5-[(2R)-2-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
N-methyl-5-[(2R)-2-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[(2R)-2-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 130194191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).