1-hydroxy-1-[[2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methyl]urea

C16H19N3O2S — CID 139840553

IUPAC1-hydroxy-1-[[2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methyl]urea
SMILESNC(=O)N(O)CC1CCc2sc(Cc3cccnc3)cc2C1
InChIInChI=1S/C16H19N3O2S/c17-16(20)19(21)10-12-3-4-15-13(6-12)8-14(22-15)7-11-2-1-5-18-9-11/h1-2,5,8-9,12,21H,3-4,6-7,10H2,(H2,17,20)
InChIKeyKLUJYTWICFFERK-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.61
Rot. Bonds4

About 1-hydroxy-1-[[2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methyl]urea

1-hydroxy-1-[[2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methyl]urea (PubChem CID 139840553) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-hydroxy-1-[[2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methyl]urea.

Molecular Properties

Compound Name1-hydroxy-1-[[2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methyl]urea
PubChem CID139840553
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name1-hydroxy-1-[[2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methyl]urea
SMILESNC(=O)N(O)CC1CCc2sc(Cc3cccnc3)cc2C1
InChIInChI=1S/C16H19N3O2S/c17-16(20)19(21)10-12-3-4-15-13(6-12)8-14(22-15)7-11-2-1-5-18-9-11/h1-2,5,8-9,12,21H,3-4,6-7,10H2,(H2,17,20)
InChIKeyKLUJYTWICFFERK-UHFFFAOYSA-N
XLogP2.61
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-[[2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methyl]urea?
The IUPAC name of 1-hydroxy-1-[[2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methyl]urea (CID 139840553) is 1-hydroxy-1-[[2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methyl]urea.
What is the SMILES notation for 1-hydroxy-1-[[2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methyl]urea?
The canonical SMILES for 1-hydroxy-1-[[2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methyl]urea is NC(=O)N(O)CC1CCc2sc(Cc3cccnc3)cc2C1.
What is the InChIKey of 1-hydroxy-1-[[2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methyl]urea?
The InChIKey is KLUJYTWICFFERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c17-16(20)19(21)10-12-3-4-15-13(6-12)8-14(22-15)7-11-2-1-5-18-9-11/h1-2,5,8-9,12,21H,3-4,6-7,10H2,(H2,17,20).
What are the key properties of 1-hydroxy-1-[[2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methyl]urea?
1-hydroxy-1-[[2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methyl]urea has a molecular weight of 317.41 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-[[2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methyl]urea is sourced from PubChem (CID 139840553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).