1-ethyl-1-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-(thiophen-2-ylmethoxy)phenyl]urea

C18H22N2O4S — CID 118792220

IUPAC1-ethyl-1-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-(thiophen-2-ylmethoxy)phenyl]urea
SMILESCCN(C(=O)Nc1ccc(OCc2cccs2)cc1)[C@H]1COC[C@@H]1O
InChIInChI=1S/C18H22N2O4S/c1-2-20(16-11-23-12-17(16)21)18(22)19-13-5-7-14(8-6-13)24-10-15-4-3-9-25-15/h3-9,16-17,21H,2,10-12H2,1H3,(H,19,22)/t16-,17-/m0/s1
InChIKeyJHFCCXYMATUUSH-IRXDYDNUSA-N
MW362.45 g/mol
LogP2.94
Rot. Bonds6

About 1-ethyl-1-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-(thiophen-2-ylmethoxy)phenyl]urea

1-ethyl-1-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-(thiophen-2-ylmethoxy)phenyl]urea (PubChem CID 118792220) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 1-ethyl-1-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-(thiophen-2-ylmethoxy)phenyl]urea.

Molecular Properties

Compound Name1-ethyl-1-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-(thiophen-2-ylmethoxy)phenyl]urea
PubChem CID118792220
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name1-ethyl-1-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-(thiophen-2-ylmethoxy)phenyl]urea
SMILESCCN(C(=O)Nc1ccc(OCc2cccs2)cc1)[C@H]1COC[C@@H]1O
InChIInChI=1S/C18H22N2O4S/c1-2-20(16-11-23-12-17(16)21)18(22)19-13-5-7-14(8-6-13)24-10-15-4-3-9-25-15/h3-9,16-17,21H,2,10-12H2,1H3,(H,19,22)/t16-,17-/m0/s1
InChIKeyJHFCCXYMATUUSH-IRXDYDNUSA-N
XLogP2.94
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-4-(thiophen-2-ylmethoxy)aniline
CID 61027856
N-[3-[[ethyl-[(3S,4R)-4-hydroxyoxolan-3-yl]carbamoyl]amino]-4-fluorophenyl]propanamide
CID 72931622
N-[4-(thiophen-2-ylmethoxy)phenyl]formamide
CID 168653382
(2R)-2-methyl-5-oxo-N-[4-(thiophen-2-ylmethoxy)phenyl]-1,4-diazepane-1-carboxamide
CID 125163580
4-[ethyl-(2-thiophen-2-ylacetyl)amino]oxolane-3-carboxylic acid
CID 66245055
1-(1-ethylpiperidin-4-yl)-3-(4-methylphenyl)-1-(thiophen-2-ylmethyl)urea
CID 20908177
N-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine;hydrochloride
CID 17290088
6-(thiophen-2-ylmethoxy)-2,3-dihydro-1-benzofuran-3-amine
CID 63096549
4-[ethyl(thiophene-2-carbonyl)amino]oxolane-3-carboxylic acid
CID 66247016
N-[4-(2-methoxyethoxy)phenyl]-2-thiophen-2-ylacetamide
CID 47183041
1-ethyl-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)urea
CID 27871706
N-propyl-5-[[4-(thiophene-2-carbonylamino)phenoxy]methyl]-1,2-oxazole-3-carboxamide
CID 53110194

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-(thiophen-2-ylmethoxy)phenyl]urea?
The IUPAC name of 1-ethyl-1-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-(thiophen-2-ylmethoxy)phenyl]urea (CID 118792220) is 1-ethyl-1-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-(thiophen-2-ylmethoxy)phenyl]urea.
What is the SMILES notation for 1-ethyl-1-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-(thiophen-2-ylmethoxy)phenyl]urea?
The canonical SMILES for 1-ethyl-1-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-(thiophen-2-ylmethoxy)phenyl]urea is CCN(C(=O)Nc1ccc(OCc2cccs2)cc1)[C@H]1COC[C@@H]1O.
What is the InChIKey of 1-ethyl-1-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-(thiophen-2-ylmethoxy)phenyl]urea?
The InChIKey is JHFCCXYMATUUSH-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-2-20(16-11-23-12-17(16)21)18(22)19-13-5-7-14(8-6-13)24-10-15-4-3-9-25-15/h3-9,16-17,21H,2,10-12H2,1H3,(H,19,22)/t16-,17-/m0/s1.
What are the key properties of 1-ethyl-1-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-(thiophen-2-ylmethoxy)phenyl]urea?
1-ethyl-1-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-(thiophen-2-ylmethoxy)phenyl]urea has a molecular weight of 362.45 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-(thiophen-2-ylmethoxy)phenyl]urea is sourced from PubChem (CID 118792220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).