1-(1,3-benzodioxol-5-yl)-3-[2-(furan-2-yl)-2-hydroxy-2-thiophen-3-ylethyl]urea

C18H16N2O5S — CID 119101158

IUPAC1-(1,3-benzodioxol-5-yl)-3-[2-(furan-2-yl)-2-hydroxy-2-thiophen-3-ylethyl]urea
SMILESO=C(NCC(O)(c1ccsc1)c1ccco1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N2O5S/c21-17(20-13-3-4-14-15(8-13)25-11-24-14)19-10-18(22,12-5-7-26-9-12)16-2-1-6-23-16/h1-9,22H,10-11H2,(H2,19,20,21)
InChIKeyCMRFPBBUYRWYBF-UHFFFAOYSA-N
MW372.40 g/mol
LogP3.13
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-3-[2-(furan-2-yl)-2-hydroxy-2-thiophen-3-ylethyl]urea

1-(1,3-benzodioxol-5-yl)-3-[2-(furan-2-yl)-2-hydroxy-2-thiophen-3-ylethyl]urea (PubChem CID 119101158) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[2-(furan-2-yl)-2-hydroxy-2-thiophen-3-ylethyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[2-(furan-2-yl)-2-hydroxy-2-thiophen-3-ylethyl]urea
PubChem CID119101158
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[2-(furan-2-yl)-2-hydroxy-2-thiophen-3-ylethyl]urea
SMILESO=C(NCC(O)(c1ccsc1)c1ccco1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N2O5S/c21-17(20-13-3-4-14-15(8-13)25-11-24-14)19-10-18(22,12-5-7-26-9-12)16-2-1-6-23-16/h1-9,22H,10-11H2,(H2,19,20,21)
InChIKeyCMRFPBBUYRWYBF-UHFFFAOYSA-N
XLogP3.13
TPSA92.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]oxamide
CID 124873818
1-[2-(furan-2-yl)-2-hydroxy-2-thiophen-3-ylethyl]-3-propan-2-ylurea
CID 119101156
4-bromo-N-[2-(furan-2-yl)-2-hydroxy-2-thiophen-3-ylethyl]thiophene-2-carboxamide
CID 121018403
N-[(2R)-2-(furan-2-yl)-2-(furan-3-yl)-2-hydroxyethyl]-1,3-benzodioxole-5-carboxamide
CID 129355354
N'-[2-(furan-2-yl)-2-hydroxy-2-thiophen-3-ylethyl]-N-(furan-2-ylmethyl)oxamide
CID 126850773
1-(1,3-benzodioxol-5-yl)-3-(2-methyl-2-phenylpropyl)urea
CID 113213317
N-[2-(furan-2-yl)-2-hydroxy-2-thiophen-3-ylethyl]-3-(trifluoromethyl)benzamide
CID 119101115
N'-(2,5-difluorophenyl)-N-[(2S)-2-(furan-2-yl)-2-hydroxy-2-thiophen-3-ylethyl]oxamide
CID 124760719
N-[2-(furan-2-yl)-2-hydroxy-2-thiophen-3-ylethyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 126852459
N-[(4-fluorophenyl)methyl]-N'-[2-(furan-2-yl)-2-hydroxy-2-thiophen-3-ylethyl]oxamide
CID 119101151
1-(1,3-benzodioxol-5-yl)-3-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 30606295
1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]urea
CID 99981757

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[2-(furan-2-yl)-2-hydroxy-2-thiophen-3-ylethyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[2-(furan-2-yl)-2-hydroxy-2-thiophen-3-ylethyl]urea (CID 119101158) is 1-(1,3-benzodioxol-5-yl)-3-[2-(furan-2-yl)-2-hydroxy-2-thiophen-3-ylethyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[2-(furan-2-yl)-2-hydroxy-2-thiophen-3-ylethyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[2-(furan-2-yl)-2-hydroxy-2-thiophen-3-ylethyl]urea is O=C(NCC(O)(c1ccsc1)c1ccco1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[2-(furan-2-yl)-2-hydroxy-2-thiophen-3-ylethyl]urea?
The InChIKey is CMRFPBBUYRWYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c21-17(20-13-3-4-14-15(8-13)25-11-24-14)19-10-18(22,12-5-7-26-9-12)16-2-1-6-23-16/h1-9,22H,10-11H2,(H2,19,20,21).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[2-(furan-2-yl)-2-hydroxy-2-thiophen-3-ylethyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[2-(furan-2-yl)-2-hydroxy-2-thiophen-3-ylethyl]urea has a molecular weight of 372.40 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[2-(furan-2-yl)-2-hydroxy-2-thiophen-3-ylethyl]urea is sourced from PubChem (CID 119101158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).