6-methoxy-2-(4-thiophen-2-ylbutyl)-3,4-dihydro-1H-isoquinoline

C18H23NOS — CID 15718693

IUPAC6-methoxy-2-(4-thiophen-2-ylbutyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CCN(CCCCc1cccs1)C2
InChIInChI=1S/C18H23NOS/c1-20-17-8-7-16-14-19(11-9-15(16)13-17)10-3-2-5-18-6-4-12-21-18/h4,6-8,12-13H,2-3,5,9-11,14H2,1H3
InChIKeyFPVCPTJICWBDSU-UHFFFAOYSA-N
MW301.45 g/mol
LogP4.14
Rot. Bonds6

About 6-methoxy-2-(4-thiophen-2-ylbutyl)-3,4-dihydro-1H-isoquinoline

6-methoxy-2-(4-thiophen-2-ylbutyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 15718693) has the molecular formula C18H23NOS and a molecular weight of 301.45 g/mol. Its IUPAC name is 6-methoxy-2-(4-thiophen-2-ylbutyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-methoxy-2-(4-thiophen-2-ylbutyl)-3,4-dihydro-1H-isoquinoline
PubChem CID15718693
Molecular FormulaC18H23NOS
Molecular Weight301.45 g/mol
Exact Mass301.15
IUPAC Name6-methoxy-2-(4-thiophen-2-ylbutyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CCN(CCCCc1cccs1)C2
InChIInChI=1S/C18H23NOS/c1-20-17-8-7-16-14-19(11-9-15(16)13-17)10-3-2-5-18-6-4-12-21-18/h4,6-8,12-13H,2-3,5,9-11,14H2,1H3
InChIKeyFPVCPTJICWBDSU-UHFFFAOYSA-N
XLogP4.14
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6R,10bR)-9-(3-(piperidin-1-yl)propoxy)-6-(thiophen-3-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 16006612
(6S,10bR)-9-(3-(piperidin-1-yl)propoxy)-6-(thiophen-2-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 44441077
(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)(3-methylthiophen-2-yl)methanone
CID 1954203
1-[4-(4-Methoxyphenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-yl]ethan-1-one
CID 2739545
4-Benzo[b]thiophen-5-yl-7-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline
CID 68994312
(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)(thiophen-2-yl)methanone
CID 666794
6,7-dimethoxy-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 2173545
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 3956916
(5,6-Dimethoxy-indan-2-yl)-propyl-thiophen-3-ylmethyl-amine
CID 11045807
{3-(3-Methoxybenzyl)-1-[(5-methyl-2-thienyl)methyl]piperidin-3-yl}methanol
CID 16191004
((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-propyl-thiophen-2-ylmethyl-amine
CID 44308839
((S)-7-Methoxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-propyl-(2-thiophen-2-yl-ethyl)-amine
CID 44355355

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(4-thiophen-2-ylbutyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-methoxy-2-(4-thiophen-2-ylbutyl)-3,4-dihydro-1H-isoquinoline (CID 15718693) is 6-methoxy-2-(4-thiophen-2-ylbutyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-methoxy-2-(4-thiophen-2-ylbutyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-methoxy-2-(4-thiophen-2-ylbutyl)-3,4-dihydro-1H-isoquinoline is COc1ccc2c(c1)CCN(CCCCc1cccs1)C2.
What is the InChIKey of 6-methoxy-2-(4-thiophen-2-ylbutyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is FPVCPTJICWBDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS/c1-20-17-8-7-16-14-19(11-9-15(16)13-17)10-3-2-5-18-6-4-12-21-18/h4,6-8,12-13H,2-3,5,9-11,14H2,1H3.
What are the key properties of 6-methoxy-2-(4-thiophen-2-ylbutyl)-3,4-dihydro-1H-isoquinoline?
6-methoxy-2-(4-thiophen-2-ylbutyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 301.45 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(4-thiophen-2-ylbutyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 15718693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).