N-[5-[(5-ethyl-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-(2-methoxyphenyl)-1-phenylsulfanylpyrrolo[2,3-b]pyridine-5-carboxamide

C31H26N6O3S2 — CID 155353671

IUPACN-[5-[(5-ethyl-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-(2-methoxyphenyl)-1-phenylsulfanylpyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCCc1ccc(COc2nnc(NC(=O)c3cc4ccn(Sc5ccccc5)c4nc3-c3ccccc3OC)s2)nc1
InChIInChI=1S/C31H26N6O3S2/c1-3-20-13-14-22(32-18-20)19-40-31-36-35-30(41-31)34-29(38)25-17-21-15-16-37(42-23-9-5-4-6-10-23)28(21)33-27(25)24-11-7-8-12-26(24)39-2/h4-18H,3,19H2,1-2H3,(H,34,35,38)
InChIKeyFCCYBJISAIMDBQ-UHFFFAOYSA-N
MW594.72 g/mol
LogP6.91
Rot. Bonds10

About N-[5-[(5-ethyl-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-(2-methoxyphenyl)-1-phenylsulfanylpyrrolo[2,3-b]pyridine-5-carboxamide

N-[5-[(5-ethyl-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-(2-methoxyphenyl)-1-phenylsulfanylpyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 155353671) has the molecular formula C31H26N6O3S2 and a molecular weight of 594.72 g/mol. Its IUPAC name is N-[5-[(5-ethyl-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-(2-methoxyphenyl)-1-phenylsulfanylpyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[5-[(5-ethyl-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-(2-methoxyphenyl)-1-phenylsulfanylpyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID155353671
Molecular FormulaC31H26N6O3S2
Molecular Weight594.72 g/mol
Exact Mass594.15
IUPAC NameN-[5-[(5-ethyl-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-(2-methoxyphenyl)-1-phenylsulfanylpyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCCc1ccc(COc2nnc(NC(=O)c3cc4ccn(Sc5ccccc5)c4nc3-c3ccccc3OC)s2)nc1
InChIInChI=1S/C31H26N6O3S2/c1-3-20-13-14-22(32-18-20)19-40-31-36-35-30(41-31)34-29(38)25-17-21-15-16-37(42-23-9-5-4-6-10-23)28(21)33-27(25)24-11-7-8-12-26(24)39-2/h4-18H,3,19H2,1-2H3,(H,34,35,38)
InChIKeyFCCYBJISAIMDBQ-UHFFFAOYSA-N
XLogP6.91
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[5-[(5-ethyl-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-(2-methoxyphenyl)-1-phenylsulfanylpyrrolo[2,3-b]pyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-ethyl-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-(2-methoxyphenyl)-1-phenylsulfanylpyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-[5-[(5-ethyl-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-(2-methoxyphenyl)-1-phenylsulfanylpyrrolo[2,3-b]pyridine-5-carboxamide (CID 155353671) is N-[5-[(5-ethyl-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-(2-methoxyphenyl)-1-phenylsulfanylpyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[5-[(5-ethyl-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-(2-methoxyphenyl)-1-phenylsulfanylpyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-[5-[(5-ethyl-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-(2-methoxyphenyl)-1-phenylsulfanylpyrrolo[2,3-b]pyridine-5-carboxamide is CCc1ccc(COc2nnc(NC(=O)c3cc4ccn(Sc5ccccc5)c4nc3-c3ccccc3OC)s2)nc1.
What is the InChIKey of N-[5-[(5-ethyl-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-(2-methoxyphenyl)-1-phenylsulfanylpyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is FCCYBJISAIMDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N6O3S2/c1-3-20-13-14-22(32-18-20)19-40-31-36-35-30(41-31)34-29(38)25-17-21-15-16-37(42-23-9-5-4-6-10-23)28(21)33-27(25)24-11-7-8-12-26(24)39-2/h4-18H,3,19H2,1-2H3,(H,34,35,38).
What are the key properties of N-[5-[(5-ethyl-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-(2-methoxyphenyl)-1-phenylsulfanylpyrrolo[2,3-b]pyridine-5-carboxamide?
N-[5-[(5-ethyl-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-(2-methoxyphenyl)-1-phenylsulfanylpyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 594.72 g/mol, XLogP of 6.91, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5-ethyl-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-(2-methoxyphenyl)-1-phenylsulfanylpyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 155353671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).