1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4H-thieno[3,2-b]pyrrole-5-carbonylamino)urea

C16H14N4O4S — CID 46260750

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4H-thieno[3,2-b]pyrrole-5-carbonylamino)urea
SMILESO=C(NNC(=O)c1cc2sccc2[nH]1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H14N4O4S/c21-15(11-8-14-10(18-11)3-6-25-14)19-20-16(22)17-9-1-2-12-13(7-9)24-5-4-23-12/h1-3,6-8,18H,4-5H2,(H,19,21)(H2,17,20,22)
InChIKeyRZVZRZWUCYUXCG-UHFFFAOYSA-N
MW358.38 g/mol
LogP2.47
Rot. Bonds2

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4H-thieno[3,2-b]pyrrole-5-carbonylamino)urea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4H-thieno[3,2-b]pyrrole-5-carbonylamino)urea (PubChem CID 46260750) has the molecular formula C16H14N4O4S and a molecular weight of 358.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4H-thieno[3,2-b]pyrrole-5-carbonylamino)urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4H-thieno[3,2-b]pyrrole-5-carbonylamino)urea
PubChem CID46260750
Molecular FormulaC16H14N4O4S
Molecular Weight358.38 g/mol
Exact Mass358.07
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4H-thieno[3,2-b]pyrrole-5-carbonylamino)urea
SMILESO=C(NNC(=O)c1cc2sccc2[nH]1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H14N4O4S/c21-15(11-8-14-10(18-11)3-6-25-14)19-20-16(22)17-9-1-2-12-13(7-9)24-5-4-23-12/h1-3,6-8,18H,4-5H2,(H,19,21)(H2,17,20,22)
InChIKeyRZVZRZWUCYUXCG-UHFFFAOYSA-N
XLogP2.47
TPSA104.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
CID 47220492
4,5-dichloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrole-2-carboxamide
CID 37167618
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-1H-indole-2-carboxamide
CID 110863295
methyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)carbamate
CID 47132568
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)urea
CID 110866610
1-(4-bromo-3-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 110372026
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophene-2-carboxamide
CID 61092118
3-(4-bromothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 76617068
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 732526
1-(1,3-benzodioxol-5-yl)-3-(1H-indole-3-carbonylamino)urea
CID 17270202
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-2-thiophen-2-ylacetamide
CID 94297417

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4H-thieno[3,2-b]pyrrole-5-carbonylamino)urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4H-thieno[3,2-b]pyrrole-5-carbonylamino)urea (CID 46260750) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4H-thieno[3,2-b]pyrrole-5-carbonylamino)urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4H-thieno[3,2-b]pyrrole-5-carbonylamino)urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4H-thieno[3,2-b]pyrrole-5-carbonylamino)urea is O=C(NNC(=O)c1cc2sccc2[nH]1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4H-thieno[3,2-b]pyrrole-5-carbonylamino)urea?
The InChIKey is RZVZRZWUCYUXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4S/c21-15(11-8-14-10(18-11)3-6-25-14)19-20-16(22)17-9-1-2-12-13(7-9)24-5-4-23-12/h1-3,6-8,18H,4-5H2,(H,19,21)(H2,17,20,22).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4H-thieno[3,2-b]pyrrole-5-carbonylamino)urea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4H-thieno[3,2-b]pyrrole-5-carbonylamino)urea has a molecular weight of 358.38 g/mol, XLogP of 2.47, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4H-thieno[3,2-b]pyrrole-5-carbonylamino)urea is sourced from PubChem (CID 46260750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).