1-[5-[1-(1-hydroxybut-3-en-2-yl)-2-oxo-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea

C20H23N3O3S — CID 170600864

IUPAC1-[5-[1-(1-hydroxybut-3-en-2-yl)-2-oxo-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea
SMILESC=CC(CO)n1ccc(-c2ccc3c(c2NC(=O)NSC)CCC3)cc1=O
InChIInChI=1S/C20H23N3O3S/c1-3-15(12-24)23-10-9-14(11-18(23)25)17-8-7-13-5-4-6-16(13)19(17)21-20(26)22-27-2/h3,7-11,15,24H,1,4-6,12H2,2H3,(H2,21,22,26)
InChIKeyJOHGAUKDKJVLBQ-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.12
Rot. Bonds6

About 1-[5-[1-(1-hydroxybut-3-en-2-yl)-2-oxo-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea

1-[5-[1-(1-hydroxybut-3-en-2-yl)-2-oxo-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea (PubChem CID 170600864) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-[5-[1-(1-hydroxybut-3-en-2-yl)-2-oxo-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea.

Molecular Properties

Compound Name1-[5-[1-(1-hydroxybut-3-en-2-yl)-2-oxo-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea
PubChem CID170600864
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name1-[5-[1-(1-hydroxybut-3-en-2-yl)-2-oxo-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea
SMILESC=CC(CO)n1ccc(-c2ccc3c(c2NC(=O)NSC)CCC3)cc1=O
InChIInChI=1S/C20H23N3O3S/c1-3-15(12-24)23-10-9-14(11-18(23)25)17-8-7-13-5-4-6-16(13)19(17)21-20(26)22-27-2/h3,7-11,15,24H,1,4-6,12H2,2H3,(H2,21,22,26)
InChIKeyJOHGAUKDKJVLBQ-UHFFFAOYSA-N
XLogP3.12
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(2-ethenyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea
CID 170600876
1-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea
CID 153403889
1-(1-cyclobutylpyrazol-3-yl)sulfanyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
CID 142529183
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxypropyl)pyrazol-3-yl]sulfanylurea
CID 138532523
[2-methyl-1-[3-[[5-(2-oxo-1H-pyridin-4-yl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]propan-2-yl]boronic acid
CID 170600764
3-[3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]prop-1-enylboronic acid
CID 174146220
1-[[1-(2-hydroxyprop-2-enyl)pyrazol-3-yl]sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
CID 155224128
1-[(E)-1-amino-2-(6-cyclopropyl-3,6-dihydro-2H-1,4-oxazin-5-yl)ethenyl]sulfanyl-3-(5-pyrazolo[1,5-a]pyridin-5-yl-2,3-dihydro-1H-inden-4-yl)urea;ethane
CID 169152620
1-(1-cyclobutylazetidin-3-yl)sulfinyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
CID 137402555
sodium;1-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(5-oxo-4-propan-2-ylpyrazin-2-yl)sulfonylurea;hydride
CID 175340147
[(E)-3-[2-oxo-5-[4-[[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]carbamoylamino]-2,3-dihydro-1H-inden-5-yl]-1-pyridinyl]prop-1-enyl]boronic acid
CID 170600905
1-[(4-cyclopropyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)sulfanyl]-3-(5-imidazo[1,2-a]pyridin-7-yl-2,3-dihydro-1H-inden-4-yl)urea
CID 170126274

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(1-hydroxybut-3-en-2-yl)-2-oxo-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea?
The IUPAC name of 1-[5-[1-(1-hydroxybut-3-en-2-yl)-2-oxo-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea (CID 170600864) is 1-[5-[1-(1-hydroxybut-3-en-2-yl)-2-oxo-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea.
What is the SMILES notation for 1-[5-[1-(1-hydroxybut-3-en-2-yl)-2-oxo-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea?
The canonical SMILES for 1-[5-[1-(1-hydroxybut-3-en-2-yl)-2-oxo-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea is C=CC(CO)n1ccc(-c2ccc3c(c2NC(=O)NSC)CCC3)cc1=O.
What is the InChIKey of 1-[5-[1-(1-hydroxybut-3-en-2-yl)-2-oxo-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea?
The InChIKey is JOHGAUKDKJVLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-3-15(12-24)23-10-9-14(11-18(23)25)17-8-7-13-5-4-6-16(13)19(17)21-20(26)22-27-2/h3,7-11,15,24H,1,4-6,12H2,2H3,(H2,21,22,26).
What are the key properties of 1-[5-[1-(1-hydroxybut-3-en-2-yl)-2-oxo-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea?
1-[5-[1-(1-hydroxybut-3-en-2-yl)-2-oxo-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea has a molecular weight of 385.49 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(1-hydroxybut-3-en-2-yl)-2-oxo-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea is sourced from PubChem (CID 170600864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).