N-[4-[4-[(6-methoxy-3-pyridinyl)sulfanylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide

C20H17N5O2S — CID 138572373

IUPACN-[4-[4-[(6-methoxy-3-pyridinyl)sulfanylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
SMILESCOc1ccc(SNc2ccc(-c3cc(NC=O)nc4[nH]ccc34)cc2)cn1
InChIInChI=1S/C20H17N5O2S/c1-27-19-7-6-15(11-22-19)28-25-14-4-2-13(3-5-14)17-10-18(23-12-26)24-20-16(17)8-9-21-20/h2-12,25H,1H3,(H2,21,23,24,26)
InChIKeyRDEWSOLHOMHMET-UHFFFAOYSA-N
MW391.46 g/mol
LogP4.32
Rot. Bonds7

About N-[4-[4-[(6-methoxy-3-pyridinyl)sulfanylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide

N-[4-[4-[(6-methoxy-3-pyridinyl)sulfanylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide (PubChem CID 138572373) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is N-[4-[4-[(6-methoxy-3-pyridinyl)sulfanylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide.

Molecular Properties

Compound NameN-[4-[4-[(6-methoxy-3-pyridinyl)sulfanylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
PubChem CID138572373
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC NameN-[4-[4-[(6-methoxy-3-pyridinyl)sulfanylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
SMILESCOc1ccc(SNc2ccc(-c3cc(NC=O)nc4[nH]ccc34)cc2)cn1
InChIInChI=1S/C20H17N5O2S/c1-27-19-7-6-15(11-22-19)28-25-14-4-2-13(3-5-14)17-10-18(23-12-26)24-20-16(17)8-9-21-20/h2-12,25H,1H3,(H2,21,23,24,26)
InChIKeyRDEWSOLHOMHMET-UHFFFAOYSA-N
XLogP4.32
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-[4-[(6-methoxy-3-pyridinyl)sulfanylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide 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 N-[4-[4-[(6-methoxy-3-pyridinyl)sulfanylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?
The IUPAC name of N-[4-[4-[(6-methoxy-3-pyridinyl)sulfanylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide (CID 138572373) is N-[4-[4-[(6-methoxy-3-pyridinyl)sulfanylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide.
What is the SMILES notation for N-[4-[4-[(6-methoxy-3-pyridinyl)sulfanylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?
The canonical SMILES for N-[4-[4-[(6-methoxy-3-pyridinyl)sulfanylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide is COc1ccc(SNc2ccc(-c3cc(NC=O)nc4[nH]ccc34)cc2)cn1.
What is the InChIKey of N-[4-[4-[(6-methoxy-3-pyridinyl)sulfanylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?
The InChIKey is RDEWSOLHOMHMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S/c1-27-19-7-6-15(11-22-19)28-25-14-4-2-13(3-5-14)17-10-18(23-12-26)24-20-16(17)8-9-21-20/h2-12,25H,1H3,(H2,21,23,24,26).
What are the key properties of N-[4-[4-[(6-methoxy-3-pyridinyl)sulfanylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?
N-[4-[4-[(6-methoxy-3-pyridinyl)sulfanylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide has a molecular weight of 391.46 g/mol, XLogP of 4.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(6-methoxy-3-pyridinyl)sulfanylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide is sourced from PubChem (CID 138572373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).