1-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]urea

C20H24N2O4S — CID 171359386

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]urea
SMILESCOCCN(Cc1ccc2c(c1)OCO2)C(=O)N[C@H]1CCCc2sccc21
InChIInChI=1S/C20H24N2O4S/c1-24-9-8-22(12-14-5-6-17-18(11-14)26-13-25-17)20(23)21-16-3-2-4-19-15(16)7-10-27-19/h5-7,10-11,16H,2-4,8-9,12-13H2,1H3,(H,21,23)/t16-/m0/s1
InChIKeyFFTFDXNYQHOFBT-INIZCTEOSA-N
MW388.49 g/mol
LogP3.71
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]urea

1-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]urea (PubChem CID 171359386) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]urea
PubChem CID171359386
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]urea
SMILESCOCCN(Cc1ccc2c(c1)OCO2)C(=O)N[C@H]1CCCc2sccc21
InChIInChI=1S/C20H24N2O4S/c1-24-9-8-22(12-14-5-6-17-18(11-14)26-13-25-17)20(23)21-16-3-2-4-19-15(16)7-10-27-19/h5-7,10-11,16H,2-4,8-9,12-13H2,1H3,(H,21,23)/t16-/m0/s1
InChIKeyFFTFDXNYQHOFBT-INIZCTEOSA-N
XLogP3.71
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]urea (CID 171359386) is 1-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]urea is COCCN(Cc1ccc2c(c1)OCO2)C(=O)N[C@H]1CCCc2sccc21.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]urea?
The InChIKey is FFTFDXNYQHOFBT-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-24-9-8-22(12-14-5-6-17-18(11-14)26-13-25-17)20(23)21-16-3-2-4-19-15(16)7-10-27-19/h5-7,10-11,16H,2-4,8-9,12-13H2,1H3,(H,21,23)/t16-/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]urea has a molecular weight of 388.49 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]urea is sourced from PubChem (CID 171359386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).