[4-(1-benzothiophen-2-ylmethyl)phenyl]urea;(3S)-2-(hydroxymethyl)-6-methyloxane-3,4-diol

C23H28N2O5S — CID 142940042

IUPAC[4-(1-benzothiophen-2-ylmethyl)phenyl]urea;(3S)-2-(hydroxymethyl)-6-methyloxane-3,4-diol
SMILESCC1CC(O)[C@H](O)C(CO)O1.NC(=O)Nc1ccc(Cc2cc3ccccc3s2)cc1
InChIInChI=1S/C16H14N2OS.C7H14O4/c17-16(19)18-13-7-5-11(6-8-13)9-14-10-12-3-1-2-4-15(12)20-14;1-4-2-5(9)7(10)6(3-8)11-4/h1-8,10H,9H2,(H3,17,18,19);4-10H,2-3H2,1H3/t;4?,5?,6?,7-/m.0/s1
InChIKeyMYOFJHCDEVZNNP-VTLDVPAWSA-N
MW444.55 g/mol
LogP2.86
Rot. Bonds4

About [4-(1-benzothiophen-2-ylmethyl)phenyl]urea;(3S)-2-(hydroxymethyl)-6-methyloxane-3,4-diol

[4-(1-benzothiophen-2-ylmethyl)phenyl]urea;(3S)-2-(hydroxymethyl)-6-methyloxane-3,4-diol (PubChem CID 142940042) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is [4-(1-benzothiophen-2-ylmethyl)phenyl]urea;(3S)-2-(hydroxymethyl)-6-methyloxane-3,4-diol.

Molecular Properties

Compound Name[4-(1-benzothiophen-2-ylmethyl)phenyl]urea;(3S)-2-(hydroxymethyl)-6-methyloxane-3,4-diol
PubChem CID142940042
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name[4-(1-benzothiophen-2-ylmethyl)phenyl]urea;(3S)-2-(hydroxymethyl)-6-methyloxane-3,4-diol
SMILESCC1CC(O)[C@H](O)C(CO)O1.NC(=O)Nc1ccc(Cc2cc3ccccc3s2)cc1
InChIInChI=1S/C16H14N2OS.C7H14O4/c17-16(19)18-13-7-5-11(6-8-13)9-14-10-12-3-1-2-4-15(12)20-14;1-4-2-5(9)7(10)6(3-8)11-4/h1-8,10H,9H2,(H3,17,18,19);4-10H,2-3H2,1H3/t;4?,5?,6?,7-/m.0/s1
InChIKeyMYOFJHCDEVZNNP-VTLDVPAWSA-N
XLogP2.86
TPSA125.04 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze [4-(1-benzothiophen-2-ylmethyl)phenyl]urea;(3S)-2-(hydroxymethyl)-6-methyloxane-3,4-diol with MolForge

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Related Compounds

4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 58843594
(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-cyclopropylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol)
CID 161147129
(3S,4S)-2-(hydroxymethyl)-6-methyloxane-3,4-diol
CID 89372248
(2S,3S,4S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxane-3,4-diol
CID 118973870
(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-(methylamino)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58843436
N-(1-benzothiophen-2-ylmethyl)-3-methylcyclobutan-1-amine
CID 115694093
2-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 123954424
(5S)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 174020793
2-[2-(1-benzothiophen-2-ylmethyl)thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 21045268
(5R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 126639321
(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2,4-dihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 90388145
(2S,3R,4R,5S,6R)-2-[3-[2-(1-benzothiophen-2-yl)ethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58843545

Frequently Asked Questions

What is the IUPAC name of [4-(1-benzothiophen-2-ylmethyl)phenyl]urea;(3S)-2-(hydroxymethyl)-6-methyloxane-3,4-diol?
The IUPAC name of [4-(1-benzothiophen-2-ylmethyl)phenyl]urea;(3S)-2-(hydroxymethyl)-6-methyloxane-3,4-diol (CID 142940042) is [4-(1-benzothiophen-2-ylmethyl)phenyl]urea;(3S)-2-(hydroxymethyl)-6-methyloxane-3,4-diol.
What is the SMILES notation for [4-(1-benzothiophen-2-ylmethyl)phenyl]urea;(3S)-2-(hydroxymethyl)-6-methyloxane-3,4-diol?
The canonical SMILES for [4-(1-benzothiophen-2-ylmethyl)phenyl]urea;(3S)-2-(hydroxymethyl)-6-methyloxane-3,4-diol is CC1CC(O)[C@H](O)C(CO)O1.NC(=O)Nc1ccc(Cc2cc3ccccc3s2)cc1.
What is the InChIKey of [4-(1-benzothiophen-2-ylmethyl)phenyl]urea;(3S)-2-(hydroxymethyl)-6-methyloxane-3,4-diol?
The InChIKey is MYOFJHCDEVZNNP-VTLDVPAWSA-N. The full InChI is InChI=1S/C16H14N2OS.C7H14O4/c17-16(19)18-13-7-5-11(6-8-13)9-14-10-12-3-1-2-4-15(12)20-14;1-4-2-5(9)7(10)6(3-8)11-4/h1-8,10H,9H2,(H3,17,18,19);4-10H,2-3H2,1H3/t;4?,5?,6?,7-/m.0/s1.
What are the key properties of [4-(1-benzothiophen-2-ylmethyl)phenyl]urea;(3S)-2-(hydroxymethyl)-6-methyloxane-3,4-diol?
[4-(1-benzothiophen-2-ylmethyl)phenyl]urea;(3S)-2-(hydroxymethyl)-6-methyloxane-3,4-diol has a molecular weight of 444.55 g/mol, XLogP of 2.86, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzothiophen-2-ylmethyl)phenyl]urea;(3S)-2-(hydroxymethyl)-6-methyloxane-3,4-diol is sourced from PubChem (CID 142940042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).