1-(4-ethoxy-3-pyrrol-1-ylphenyl)-3-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]urea

C17H21N3O5S — CID 118785570

IUPAC1-(4-ethoxy-3-pyrrol-1-ylphenyl)-3-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]urea
SMILESCCOc1ccc(NC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)cc1-n1cccc1
InChIInChI=1S/C17H21N3O5S/c1-2-25-16-6-5-12(9-14(16)20-7-3-4-8-20)18-17(22)19-13-10-26(23,24)11-15(13)21/h3-9,13,15,21H,2,10-11H2,1H3,(H2,18,19,22)/t13-,15-/m1/s1
InChIKeyXMBPUZCTOJOIGA-UKRRQHHQSA-N
MW379.44 g/mol
LogP1.16
Rot. Bonds5

About 1-(4-ethoxy-3-pyrrol-1-ylphenyl)-3-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]urea

1-(4-ethoxy-3-pyrrol-1-ylphenyl)-3-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]urea (PubChem CID 118785570) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is 1-(4-ethoxy-3-pyrrol-1-ylphenyl)-3-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]urea.

Molecular Properties

Compound Name1-(4-ethoxy-3-pyrrol-1-ylphenyl)-3-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]urea
PubChem CID118785570
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name1-(4-ethoxy-3-pyrrol-1-ylphenyl)-3-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]urea
SMILESCCOc1ccc(NC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)cc1-n1cccc1
InChIInChI=1S/C17H21N3O5S/c1-2-25-16-6-5-12(9-14(16)20-7-3-4-8-20)18-17(22)19-13-10-26(23,24)11-15(13)21/h3-9,13,15,21H,2,10-11H2,1H3,(H2,18,19,22)/t13-,15-/m1/s1
InChIKeyXMBPUZCTOJOIGA-UKRRQHHQSA-N
XLogP1.16
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(4-ethoxy-3-pyrrol-1-ylphenyl)-3-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]urea with MolForge

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Related Compounds

(2S)-2-[(4-ethoxy-3-pyrrol-1-ylphenyl)carbamoylamino]-4-methylpentanamide
CID 72876997
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CID 168654134
1-(3-chloro-4-ethoxyphenyl)-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 60591170
1-[(3R,4R)-1,1-dioxo-4-(phenylcarbamoylamino)thiolan-3-yl]-3-phenylurea
CID 7721133
1-(4-ethoxy-3-fluorophenyl)-3-(4-hydroxycyclohexyl)urea
CID 110900571
N-[4-ethoxy-3-[ethyl-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfamoyl]phenyl]acetamide
CID 164663204
1-(3-ethoxy-4-methylphenyl)-3-(1-methylpiperidin-4-yl)urea
CID 56824217
N-(4-ethoxy-3-methylphenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 84600938
N-[3-[benzyl-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfamoyl]-4-ethoxyphenyl]acetamide
CID 164663208
N-[3-[[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]phenyl]acetamide
CID 6987651
ethyl 4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoate
CID 6556767
1-(3,4-diethoxyphenyl)-3-(4-phenylphenyl)urea
CID 108867070

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-3-pyrrol-1-ylphenyl)-3-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]urea?
The IUPAC name of 1-(4-ethoxy-3-pyrrol-1-ylphenyl)-3-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]urea (CID 118785570) is 1-(4-ethoxy-3-pyrrol-1-ylphenyl)-3-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]urea.
What is the SMILES notation for 1-(4-ethoxy-3-pyrrol-1-ylphenyl)-3-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]urea?
The canonical SMILES for 1-(4-ethoxy-3-pyrrol-1-ylphenyl)-3-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]urea is CCOc1ccc(NC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)cc1-n1cccc1.
What is the InChIKey of 1-(4-ethoxy-3-pyrrol-1-ylphenyl)-3-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]urea?
The InChIKey is XMBPUZCTOJOIGA-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-2-25-16-6-5-12(9-14(16)20-7-3-4-8-20)18-17(22)19-13-10-26(23,24)11-15(13)21/h3-9,13,15,21H,2,10-11H2,1H3,(H2,18,19,22)/t13-,15-/m1/s1.
What are the key properties of 1-(4-ethoxy-3-pyrrol-1-ylphenyl)-3-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]urea?
1-(4-ethoxy-3-pyrrol-1-ylphenyl)-3-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]urea has a molecular weight of 379.44 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-3-pyrrol-1-ylphenyl)-3-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]urea is sourced from PubChem (CID 118785570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).