(3R,3aS,7R,7aS)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

C31H29NO2S — CID 16746378

IUPAC(3R,3aS,7R,7aS)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCOc1ccc(-c2cc3ccccc3s2)cc1[C@H]1[C@H]2C=CC[C@@H](C)[C@@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C31H29NO2S/c1-20-9-8-13-24-29(20)31(33)32(19-21-10-4-3-5-11-21)30(24)25-17-23(15-16-26(25)34-2)28-18-22-12-6-7-14-27(22)35-28/h3-8,10-18,20,24,29-30H,9,19H2,1-2H3/t20-,24+,29+,30-/m1/s1
InChIKeyOAFLRAUVICLSCY-MJQKZAJVSA-N
MW479.65 g/mol
LogP7.49
Rot. Bonds5

About (3R,3aS,7R,7aS)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

(3R,3aS,7R,7aS)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 16746378) has the molecular formula C31H29NO2S and a molecular weight of 479.65 g/mol. Its IUPAC name is (3R,3aS,7R,7aS)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R,3aS,7R,7aS)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID16746378
Molecular FormulaC31H29NO2S
Molecular Weight479.65 g/mol
Exact Mass479.19
IUPAC Name(3R,3aS,7R,7aS)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCOc1ccc(-c2cc3ccccc3s2)cc1[C@H]1[C@H]2C=CC[C@@H](C)[C@@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C31H29NO2S/c1-20-9-8-13-24-29(20)31(33)32(19-21-10-4-3-5-11-21)30(24)25-17-23(15-16-26(25)34-2)28-18-22-12-6-7-14-27(22)35-28/h3-8,10-18,20,24,29-30H,9,19H2,1-2H3/t20-,24+,29+,30-/m1/s1
InChIKeyOAFLRAUVICLSCY-MJQKZAJVSA-N
XLogP7.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.65
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,3aS,7R,7aS)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one with MolForge

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Related Compounds

(4-(benzo[b]thiophen-3-yl)-3-methoxyphenyl)((1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 46890707
(3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-[(E)-2-phenylethenyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746495
(3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methoxyphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746500
(4-(benzo[b]thiophen-2-yl)-3-methoxyphenyl)((1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 46890706
1-(Benzo[b]thiophen-2-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one
CID 69082281
1-(Benzo[b]thiophen-5-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one
CID 69083767
1-(Dibenzo[b,d]thiophen-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one
CID 86695667
N-[1-(2-methoxyphenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 47024112
5-methoxy-N-methyl-N-[(3-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 137634194
2-benzyl-3-[2-methoxy-5-[(E)-2-phenylethenyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 24868021
2-benzyl-3-[2-methoxy-5-(4-methoxyphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 24868028
3-chloro-N-cyclohexyl-N-[[2-methoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 68348868

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7R,7aS)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of (3R,3aS,7R,7aS)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 16746378) is (3R,3aS,7R,7aS)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for (3R,3aS,7R,7aS)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for (3R,3aS,7R,7aS)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is COc1ccc(-c2cc3ccccc3s2)cc1[C@H]1[C@H]2C=CC[C@@H](C)[C@@H]2C(=O)N1Cc1ccccc1.
What is the InChIKey of (3R,3aS,7R,7aS)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is OAFLRAUVICLSCY-MJQKZAJVSA-N. The full InChI is InChI=1S/C31H29NO2S/c1-20-9-8-13-24-29(20)31(33)32(19-21-10-4-3-5-11-21)30(24)25-17-23(15-16-26(25)34-2)28-18-22-12-6-7-14-27(22)35-28/h3-8,10-18,20,24,29-30H,9,19H2,1-2H3/t20-,24+,29+,30-/m1/s1.
What are the key properties of (3R,3aS,7R,7aS)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
(3R,3aS,7R,7aS)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 479.65 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7R,7aS)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 16746378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).