4-(3-iodo-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)-3-methylmorpholine

C12H14IN3OS — CID 129163372

IUPAC4-(3-iodo-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)-3-methylmorpholine
SMILESCC1COCCN1c1cnc2c(c1)c(I)cn2S
InChIInChI=1S/C12H14IN3OS/c1-8-7-17-3-2-15(8)9-4-10-11(13)6-16(18)12(10)14-5-9/h4-6,8,18H,2-3,7H2,1H3
InChIKeyANYOBESVPMDJIA-UHFFFAOYSA-N
MW375.24 g/mol
LogP2.56
Rot. Bonds1

About 4-(3-iodo-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)-3-methylmorpholine

4-(3-iodo-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)-3-methylmorpholine (PubChem CID 129163372) has the molecular formula C12H14IN3OS and a molecular weight of 375.24 g/mol. Its IUPAC name is 4-(3-iodo-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)-3-methylmorpholine.

Molecular Properties

Compound Name4-(3-iodo-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)-3-methylmorpholine
PubChem CID129163372
Molecular FormulaC12H14IN3OS
Molecular Weight375.24 g/mol
Exact Mass374.99
IUPAC Name4-(3-iodo-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)-3-methylmorpholine
SMILESCC1COCCN1c1cnc2c(c1)c(I)cn2S
InChIInChI=1S/C12H14IN3OS/c1-8-7-17-3-2-15(8)9-4-10-11(13)6-16(18)12(10)14-5-9/h4-6,8,18H,2-3,7H2,1H3
InChIKeyANYOBESVPMDJIA-UHFFFAOYSA-N
XLogP2.56
TPSA30.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-4-(4-bromophenyl)-3-methylmorpholine
CID 134252905
[3-(3-methylmorpholin-4-yl)phenyl]methanamine
CID 102813467
2-[5-[2-methyl-4-[(3S)-3-methylmorpholin-4-yl]phenyl]-2-pyridinyl]acetic acid;sulfane
CID 158073467
(3R)-4-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]-3-methylmorpholine
CID 134252909
4-(2-iodopyrido[3,2-d]pyrimidin-4-yl)-3-methylmorpholine
CID 168922548
methane;(3S)-3-methyl-4-(3-morpholin-4-ylphenyl)morpholine
CID 145463706
7-[(3R)-3-methylmorpholin-4-yl]-3H-quinazolin-4-one
CID 175074692
3-methyl-4-(6-methylthieno[2,3-d]pyrimidin-4-yl)morpholine
CID 133409128
4-(5-chloro-3-fluoro-2-pyridinyl)-3-methylmorpholine
CID 79727473
3-methyl-4-[8-(2-methylpyrazol-3-yl)-3-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-6-yl]morpholine
CID 155454334
N-methyl-1-[4-(3-methylmorpholin-4-yl)phenyl]methanamine
CID 43542433
4-(4-chloro-6-methyl-2-pyridinyl)-3-methylmorpholine
CID 166928502

Frequently Asked Questions

What is the IUPAC name of 4-(3-iodo-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)-3-methylmorpholine?
The IUPAC name of 4-(3-iodo-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)-3-methylmorpholine (CID 129163372) is 4-(3-iodo-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)-3-methylmorpholine.
What is the SMILES notation for 4-(3-iodo-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)-3-methylmorpholine?
The canonical SMILES for 4-(3-iodo-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)-3-methylmorpholine is CC1COCCN1c1cnc2c(c1)c(I)cn2S.
What is the InChIKey of 4-(3-iodo-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)-3-methylmorpholine?
The InChIKey is ANYOBESVPMDJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN3OS/c1-8-7-17-3-2-15(8)9-4-10-11(13)6-16(18)12(10)14-5-9/h4-6,8,18H,2-3,7H2,1H3.
What are the key properties of 4-(3-iodo-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)-3-methylmorpholine?
4-(3-iodo-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)-3-methylmorpholine has a molecular weight of 375.24 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-iodo-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)-3-methylmorpholine is sourced from PubChem (CID 129163372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).