1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-thiomorpholin-4-ylethanone

C22H22N4OS — CID 159622652

IUPAC1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-thiomorpholin-4-ylethanone
SMILES[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCSCC3)c3ncc(C)cc32)cc1
InChIInChI=1S/C22H22N4OS/c1-15-12-19-22(24-13-15)21(20(27)14-25-8-10-28-11-9-25)16(2)26(19)18-6-4-17(23-3)5-7-18/h4-7,12-13H,8-11,14H2,1-2H3
InChIKeyWTEFHHVDYHJDKM-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.42
Rot. Bonds4

About 1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-thiomorpholin-4-ylethanone

1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-thiomorpholin-4-ylethanone (PubChem CID 159622652) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is 1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-thiomorpholin-4-ylethanone.

Molecular Properties

Compound Name1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-thiomorpholin-4-ylethanone
PubChem CID159622652
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-thiomorpholin-4-ylethanone
SMILES[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCSCC3)c3ncc(C)cc32)cc1
InChIInChI=1S/C22H22N4OS/c1-15-12-19-22(24-13-15)21(20(27)14-25-8-10-28-11-9-25)16(2)26(19)18-6-4-17(23-3)5-7-18/h4-7,12-13H,8-11,14H2,1-2H3
InChIKeyWTEFHHVDYHJDKM-UHFFFAOYSA-N
XLogP4.42
TPSA42.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-thiomorpholin-4-ylethanone?
The IUPAC name of 1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-thiomorpholin-4-ylethanone (CID 159622652) is 1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-thiomorpholin-4-ylethanone.
What is the SMILES notation for 1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-thiomorpholin-4-ylethanone?
The canonical SMILES for 1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-thiomorpholin-4-ylethanone is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCSCC3)c3ncc(C)cc32)cc1.
What is the InChIKey of 1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-thiomorpholin-4-ylethanone?
The InChIKey is WTEFHHVDYHJDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-15-12-19-22(24-13-15)21(20(27)14-25-8-10-28-11-9-25)16(2)26(19)18-6-4-17(23-3)5-7-18/h4-7,12-13H,8-11,14H2,1-2H3.
What are the key properties of 1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-thiomorpholin-4-ylethanone?
1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-thiomorpholin-4-ylethanone has a molecular weight of 390.51 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-thiomorpholin-4-ylethanone is sourced from PubChem (CID 159622652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).