N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C19H17NO4S — CID 121179498

IUPACN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCC(O)c1csc2ccccc12)c1cccc2c1OCCO2
InChIInChI=1S/C19H17NO4S/c21-15(14-11-25-17-7-2-1-4-12(14)17)10-20-19(22)13-5-3-6-16-18(13)24-9-8-23-16/h1-7,11,15,21H,8-10H2,(H,20,22)
InChIKeyJVLBHISSMQJHER-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.14
Rot. Bonds4

About N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 121179498) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID121179498
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC NameN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCC(O)c1csc2ccccc12)c1cccc2c1OCCO2
InChIInChI=1S/C19H17NO4S/c21-15(14-11-25-17-7-2-1-4-12(14)17)10-20-19(22)13-5-3-6-16-18(13)24-9-8-23-16/h1-7,11,15,21H,8-10H2,(H,20,22)
InChIKeyJVLBHISSMQJHER-UHFFFAOYSA-N
XLogP3.14
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2,6-difluorobenzamide
CID 100724458
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]benzamide
CID 100724295
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]furan-2-carboxamide
CID 100724264
N-(2-hydroxy-3-methylbutyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 115701654
N-(3-amino-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 62666688
N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-chloro-6-fluorobenzamide
CID 100724722
N-[2-(2-methylpropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725764
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(dimethylamino)benzamide
CID 91630827
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methylpropanamide
CID 121179337
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-phenyloxane-4-carboxamide
CID 121179455
N-(2-chloro-3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 114298845
N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 100725505

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 121179498) is N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is O=C(NCC(O)c1csc2ccccc12)c1cccc2c1OCCO2.
What is the InChIKey of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is JVLBHISSMQJHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S/c21-15(14-11-25-17-7-2-1-4-12(14)17)10-20-19(22)13-5-3-6-16-18(13)24-9-8-23-16/h1-7,11,15,21H,8-10H2,(H,20,22).
What are the key properties of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 355.42 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 121179498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).