1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-thiophen-2-ylurea

C15H16N2O4S — CID 124605589

IUPAC1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-thiophen-2-ylurea
SMILESO=C(NC[C@@H](O)c1ccc2c(c1)OCCO2)Nc1cccs1
InChIInChI=1S/C15H16N2O4S/c18-11(9-16-15(19)17-14-2-1-7-22-14)10-3-4-12-13(8-10)21-6-5-20-12/h1-4,7-8,11,18H,5-6,9H2,(H2,16,17,19)/t11-/m1/s1
InChIKeyHQWNFUDGDFZKSU-LLVKDONJSA-N
MW320.37 g/mol
LogP2.37
Rot. Bonds4

About 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-thiophen-2-ylurea

1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-thiophen-2-ylurea (PubChem CID 124605589) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-thiophen-2-ylurea.

Molecular Properties

Compound Name1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-thiophen-2-ylurea
PubChem CID124605589
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-thiophen-2-ylurea
SMILESO=C(NC[C@@H](O)c1ccc2c(c1)OCCO2)Nc1cccs1
InChIInChI=1S/C15H16N2O4S/c18-11(9-16-15(19)17-14-2-1-7-22-14)10-3-4-12-13(8-10)21-6-5-20-12/h1-4,7-8,11,18H,5-6,9H2,(H2,16,17,19)/t11-/m1/s1
InChIKeyHQWNFUDGDFZKSU-LLVKDONJSA-N
XLogP2.37
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-thiophen-2-ylurea with MolForge

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Related Compounds

1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-thiophen-2-ylurea
CID 71804381
N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]thiophene-2-carboxamide
CID 94317247
1-(2-hydroxy-2-phenylethyl)-3-thiophen-2-ylurea
CID 2812623
1-[(2S)-2-hydroxy-2-phenylethyl]-3-thiophen-2-ylurea
CID 6930537
1-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-3-thiophen-2-ylurea
CID 95986779
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]benzamide
CID 119099537
N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]furan-2-carboxamide
CID 94297321
4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]butanoic acid
CID 82313552
2-(2-chlorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]acetamide
CID 124892016
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(phosphanylamino)ethanol
CID 155152100
N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-2-methylsulfanylbenzamide
CID 124892264
N'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N-(thiophen-2-ylmethyl)oxamide
CID 97042531

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-thiophen-2-ylurea?
The IUPAC name of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-thiophen-2-ylurea (CID 124605589) is 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-thiophen-2-ylurea.
What is the SMILES notation for 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-thiophen-2-ylurea?
The canonical SMILES for 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-thiophen-2-ylurea is O=C(NC[C@@H](O)c1ccc2c(c1)OCCO2)Nc1cccs1.
What is the InChIKey of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-thiophen-2-ylurea?
The InChIKey is HQWNFUDGDFZKSU-LLVKDONJSA-N. The full InChI is InChI=1S/C15H16N2O4S/c18-11(9-16-15(19)17-14-2-1-7-22-14)10-3-4-12-13(8-10)21-6-5-20-12/h1-4,7-8,11,18H,5-6,9H2,(H2,16,17,19)/t11-/m1/s1.
What are the key properties of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-thiophen-2-ylurea?
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-thiophen-2-ylurea has a molecular weight of 320.37 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-thiophen-2-ylurea is sourced from PubChem (CID 124605589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).