(1S)-1-[2-(1-benzothiophen-2-yl)ethyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

C23H25NO3S — CID 139399509

IUPAC(1S)-1-[2-(1-benzothiophen-2-yl)ethyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCCOc1cc2c(cc1OC)CCN(C=O)[C@H]2CCc1cc2ccccc2s1
InChIInChI=1S/C23H25NO3S/c1-3-27-22-14-19-16(13-21(22)26-2)10-11-24(15-25)20(19)9-8-18-12-17-6-4-5-7-23(17)28-18/h4-7,12-15,20H,3,8-11H2,1-2H3/t20-/m0/s1
InChIKeyLJOFUMFDFRYFJL-FQEVSTJZSA-N
MW395.52 g/mol
LogP5.00
Rot. Bonds7

About (1S)-1-[2-(1-benzothiophen-2-yl)ethyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

(1S)-1-[2-(1-benzothiophen-2-yl)ethyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 139399509) has the molecular formula C23H25NO3S and a molecular weight of 395.52 g/mol. Its IUPAC name is (1S)-1-[2-(1-benzothiophen-2-yl)ethyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name(1S)-1-[2-(1-benzothiophen-2-yl)ethyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID139399509
Molecular FormulaC23H25NO3S
Molecular Weight395.52 g/mol
Exact Mass395.16
IUPAC Name(1S)-1-[2-(1-benzothiophen-2-yl)ethyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCCOc1cc2c(cc1OC)CCN(C=O)[C@H]2CCc1cc2ccccc2s1
InChIInChI=1S/C23H25NO3S/c1-3-27-22-14-19-16(13-21(22)26-2)10-11-24(15-25)20(19)9-8-18-12-17-6-4-5-7-23(17)28-18/h4-7,12-15,20H,3,8-11H2,1-2H3/t20-/m0/s1
InChIKeyLJOFUMFDFRYFJL-FQEVSTJZSA-N
XLogP5.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[2-(1-benzothiophen-2-yl)ethyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399500
7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399434
7-ethoxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155395845
7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;3-(2H-indazol-3-yl)propanoic acid
CID 158959960
(1S)-1-[3-(2-aminophenyl)-3-iminopropyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399585
1-[3-(2-aminophenyl)-3-iminopropyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155395742
(1R)-7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399457
7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399363
7-ethoxy-1-[(1H-indol-3-ylamino)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155384943
6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 11022872
(1S)-1-[2-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155384937
7-butyl-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155395710

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(1-benzothiophen-2-yl)ethyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of (1S)-1-[2-(1-benzothiophen-2-yl)ethyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 139399509) is (1S)-1-[2-(1-benzothiophen-2-yl)ethyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for (1S)-1-[2-(1-benzothiophen-2-yl)ethyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for (1S)-1-[2-(1-benzothiophen-2-yl)ethyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is CCOc1cc2c(cc1OC)CCN(C=O)[C@H]2CCc1cc2ccccc2s1.
What is the InChIKey of (1S)-1-[2-(1-benzothiophen-2-yl)ethyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is LJOFUMFDFRYFJL-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25NO3S/c1-3-27-22-14-19-16(13-21(22)26-2)10-11-24(15-25)20(19)9-8-18-12-17-6-4-5-7-23(17)28-18/h4-7,12-15,20H,3,8-11H2,1-2H3/t20-/m0/s1.
What are the key properties of (1S)-1-[2-(1-benzothiophen-2-yl)ethyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
(1S)-1-[2-(1-benzothiophen-2-yl)ethyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 395.52 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(1-benzothiophen-2-yl)ethyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 139399509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).