N-[4-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropoxy]phenyl]thiophene-2-carboxamide

C22H21NO6S — CID 34531738

IUPACN-[4-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropoxy]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(OC[C@@H](O)COCc2ccc3c(c2)OCO3)cc1)c1cccs1
InChIInChI=1S/C22H21NO6S/c24-17(12-26-11-15-3-8-19-20(10-15)29-14-28-19)13-27-18-6-4-16(5-7-18)23-22(25)21-2-1-9-30-21/h1-10,17,24H,11-14H2,(H,23,25)/t17-/m0/s1
InChIKeySMCDHMPLSCUELL-KRWDZBQOSA-N
MW427.48 g/mol
LogP3.69
Rot. Bonds9

About N-[4-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropoxy]phenyl]thiophene-2-carboxamide

N-[4-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropoxy]phenyl]thiophene-2-carboxamide (PubChem CID 34531738) has the molecular formula C22H21NO6S and a molecular weight of 427.48 g/mol. Its IUPAC name is N-[4-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropoxy]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropoxy]phenyl]thiophene-2-carboxamide
PubChem CID34531738
Molecular FormulaC22H21NO6S
Molecular Weight427.48 g/mol
Exact Mass427.11
IUPAC NameN-[4-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropoxy]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(OC[C@@H](O)COCc2ccc3c(c2)OCO3)cc1)c1cccs1
InChIInChI=1S/C22H21NO6S/c24-17(12-26-11-15-3-8-19-20(10-15)29-14-28-19)13-27-18-6-4-16(5-7-18)23-22(25)21-2-1-9-30-21/h1-10,17,24H,11-14H2,(H,23,25)/t17-/m0/s1
InChIKeySMCDHMPLSCUELL-KRWDZBQOSA-N
XLogP3.69
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(1,3-benzodioxol-5-ylamino)phenyl]thiophene-2-carboxamide
CID 112989143
N-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 27863807
4-(1,3-benzodioxol-5-ylmethoxy)-1-thiophen-2-ylbutan-1-one
CID 62031244
4-(1,3-benzodioxol-5-yloxymethyl)-N-(4-ethoxyphenyl)thiophene-2-carboxamide
CID 19484345
N-[2-[[4-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide
CID 121062930
4-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methylphenyl)thiophene-2-carboxamide
CID 19484399
N-[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]thiophene-2-carboxamide
CID 113041829
N-[2-[[4-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide
CID 121062928
N-(4-phenylmethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 777218
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 110348403
2-(1,3-benzodioxol-5-yl)-N-(4-ethoxyphenyl)acetamide
CID 87044762
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol
CID 32523964

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropoxy]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropoxy]phenyl]thiophene-2-carboxamide (CID 34531738) is N-[4-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropoxy]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropoxy]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropoxy]phenyl]thiophene-2-carboxamide is O=C(Nc1ccc(OC[C@@H](O)COCc2ccc3c(c2)OCO3)cc1)c1cccs1.
What is the InChIKey of N-[4-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropoxy]phenyl]thiophene-2-carboxamide?
The InChIKey is SMCDHMPLSCUELL-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21NO6S/c24-17(12-26-11-15-3-8-19-20(10-15)29-14-28-19)13-27-18-6-4-16(5-7-18)23-22(25)21-2-1-9-30-21/h1-10,17,24H,11-14H2,(H,23,25)/t17-/m0/s1.
What are the key properties of N-[4-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropoxy]phenyl]thiophene-2-carboxamide?
N-[4-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropoxy]phenyl]thiophene-2-carboxamide has a molecular weight of 427.48 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropoxy]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 34531738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).