(2R)-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide

C18H17NO3S — CID 40789968

IUPAC(2R)-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(c1)S[C@@H](C(=O)NCc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C18H17NO3S/c1-11-2-4-13-8-17(23-16(13)6-11)18(20)19-9-12-3-5-14-15(7-12)22-10-21-14/h2-7,17H,8-10H2,1H3,(H,19,20)/t17-/m1/s1
InChIKeyNLFCWDATRZNVIN-QGZVFWFLSA-N
MW327.41 g/mol
LogP3.06
Rot. Bonds3

About (2R)-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 40789968) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID40789968
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(c1)S[C@@H](C(=O)NCc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C18H17NO3S/c1-11-2-4-13-8-17(23-16(13)6-11)18(20)19-9-12-3-5-14-15(7-12)22-10-21-14/h2-7,17H,8-10H2,1H3,(H,19,20)/t17-/m1/s1
InChIKeyNLFCWDATRZNVIN-QGZVFWFLSA-N
XLogP3.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 40789968) is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide is Cc1ccc2c(c1)S[C@@H](C(=O)NCc1ccc3c(c1)OCO3)C2.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is NLFCWDATRZNVIN-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-11-2-4-13-8-17(23-16(13)6-11)18(20)19-9-12-3-5-14-15(7-12)22-10-21-14/h2-7,17H,8-10H2,1H3,(H,19,20)/t17-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide?
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 327.41 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 40789968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).