imino-[3-(6-methoxy-1H-pyrrolo[3,2-c]pyridin-2-yl)-4-pyrrolidin-1-ylphenyl]-methyl-oxo-λ6-sulfane

C19H22N4O2S — CID 176573892

IUPACimino-[3-(6-methoxy-1H-pyrrolo[3,2-c]pyridin-2-yl)-4-pyrrolidin-1-ylphenyl]-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1ccc(N2CCCC2)c(-c2cc3cnc(OC)cc3[nH]2)c1
InChIInChI=1S/C19H22N4O2S/c1-25-19-11-16-13(12-21-19)9-17(22-16)15-10-14(26(2,20)24)5-6-18(15)23-7-3-4-8-23/h5-6,9-12,20,22H,3-4,7-8H2,1-2H3
InChIKeyXLOLEFZWHWCTSB-UHFFFAOYSA-N
MW370.48 g/mol
LogP3.87
Rot. Bonds4

About imino-[3-(6-methoxy-1H-pyrrolo[3,2-c]pyridin-2-yl)-4-pyrrolidin-1-ylphenyl]-methyl-oxo-λ6-sulfane

imino-[3-(6-methoxy-1H-pyrrolo[3,2-c]pyridin-2-yl)-4-pyrrolidin-1-ylphenyl]-methyl-oxo-λ6-sulfane (PubChem CID 176573892) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is imino-[3-(6-methoxy-1H-pyrrolo[3,2-c]pyridin-2-yl)-4-pyrrolidin-1-ylphenyl]-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Nameimino-[3-(6-methoxy-1H-pyrrolo[3,2-c]pyridin-2-yl)-4-pyrrolidin-1-ylphenyl]-methyl-oxo-λ6-sulfane
PubChem CID176573892
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Nameimino-[3-(6-methoxy-1H-pyrrolo[3,2-c]pyridin-2-yl)-4-pyrrolidin-1-ylphenyl]-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1ccc(N2CCCC2)c(-c2cc3cnc(OC)cc3[nH]2)c1
InChIInChI=1S/C19H22N4O2S/c1-25-19-11-16-13(12-21-19)9-17(22-16)15-10-14(26(2,20)24)5-6-18(15)23-7-3-4-8-23/h5-6,9-12,20,22H,3-4,7-8H2,1-2H3
InChIKeyXLOLEFZWHWCTSB-UHFFFAOYSA-N
XLogP3.87
TPSA82.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;3-(1H-indol-2-yl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide;molecular hydrogen
CID 168940317
[3-[6-(difluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-morpholin-4-ylphenyl]-imino-methyl-oxo-λ6-sulfane
CID 176573885
N-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168940909
N-methyl-2-[methyl-[3-(6-methyl-1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide
CID 168940511
N-methyl-3-(6-methyl-1H-indol-2-yl)-N-(2-morpholin-4-yl-2-oxoethyl)-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168940217
N-[2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-oxoethyl]-N-methyl-3-(6-methyl-1H-indol-2-yl)-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168940887
N-[5-chloro-6-[5-(ethylsulfonimidoyl)-2-pyrrolidin-1-ylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]acetamide
CID 176573610
(3S)-1-[2-(1H-indol-2-yl)-4-methylsulfonylphenyl]pyrrolidin-3-ol
CID 168940614
3-(1H-indol-2-yl)-N-methyl-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168940994
[4-(3,3-difluoropyrrolidin-1-yl)-3-[5-(2H-triazol-4-yl)-1H-indol-2-yl]phenyl]-ethyl-imino-oxo-λ6-sulfane
CID 176573732
2-(5-benzylsulfanyl-2-pyrrolidin-1-ylphenyl)-6-methyl-1H-pyrrolo[3,2-b]pyridine
CID 176573645
2-methoxy-5-piperidin-1-ylsulfonylpyridine
CID 5268012

Frequently Asked Questions

What is the IUPAC name of imino-[3-(6-methoxy-1H-pyrrolo[3,2-c]pyridin-2-yl)-4-pyrrolidin-1-ylphenyl]-methyl-oxo-λ6-sulfane?
The IUPAC name of imino-[3-(6-methoxy-1H-pyrrolo[3,2-c]pyridin-2-yl)-4-pyrrolidin-1-ylphenyl]-methyl-oxo-λ6-sulfane (CID 176573892) is imino-[3-(6-methoxy-1H-pyrrolo[3,2-c]pyridin-2-yl)-4-pyrrolidin-1-ylphenyl]-methyl-oxo-λ6-sulfane.
What is the SMILES notation for imino-[3-(6-methoxy-1H-pyrrolo[3,2-c]pyridin-2-yl)-4-pyrrolidin-1-ylphenyl]-methyl-oxo-λ6-sulfane?
The canonical SMILES for imino-[3-(6-methoxy-1H-pyrrolo[3,2-c]pyridin-2-yl)-4-pyrrolidin-1-ylphenyl]-methyl-oxo-λ6-sulfane is [H]N=S(C)(=O)c1ccc(N2CCCC2)c(-c2cc3cnc(OC)cc3[nH]2)c1.
What is the InChIKey of imino-[3-(6-methoxy-1H-pyrrolo[3,2-c]pyridin-2-yl)-4-pyrrolidin-1-ylphenyl]-methyl-oxo-λ6-sulfane?
The InChIKey is XLOLEFZWHWCTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-25-19-11-16-13(12-21-19)9-17(22-16)15-10-14(26(2,20)24)5-6-18(15)23-7-3-4-8-23/h5-6,9-12,20,22H,3-4,7-8H2,1-2H3.
What are the key properties of imino-[3-(6-methoxy-1H-pyrrolo[3,2-c]pyridin-2-yl)-4-pyrrolidin-1-ylphenyl]-methyl-oxo-λ6-sulfane?
imino-[3-(6-methoxy-1H-pyrrolo[3,2-c]pyridin-2-yl)-4-pyrrolidin-1-ylphenyl]-methyl-oxo-λ6-sulfane has a molecular weight of 370.48 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for imino-[3-(6-methoxy-1H-pyrrolo[3,2-c]pyridin-2-yl)-4-pyrrolidin-1-ylphenyl]-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 176573892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).