7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(1H-indol-6-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine

C33H28FN3O2S — CID 169136033

IUPAC7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(1H-indol-6-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine
SMILESCOCCOc1cc(F)ccc1-c1c(-c2ccc3cc[nH]c3c2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12
InChIInChI=1S/C33H28FN3O2S/c1-38-13-14-39-29-18-25(34)6-7-26(29)30-32(23-3-2-20-9-12-36-28(20)17-23)37-31(27-10-15-40-33(27)30)22-4-5-24-19-35-11-8-21(24)16-22/h2-7,9-10,12,15-18,35-36H,8,11,13-14,19H2,1H3
InChIKeyWHMVKFAIUOTJCW-UHFFFAOYSA-N
MW549.67 g/mol
LogP7.59
Rot. Bonds7

About 7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(1H-indol-6-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine

7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(1H-indol-6-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine (PubChem CID 169136033) has the molecular formula C33H28FN3O2S and a molecular weight of 549.67 g/mol. Its IUPAC name is 7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(1H-indol-6-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine.

Molecular Properties

Compound Name7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(1H-indol-6-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine
PubChem CID169136033
Molecular FormulaC33H28FN3O2S
Molecular Weight549.67 g/mol
Exact Mass549.19
IUPAC Name7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(1H-indol-6-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine
SMILESCOCCOc1cc(F)ccc1-c1c(-c2ccc3cc[nH]c3c2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12
InChIInChI=1S/C33H28FN3O2S/c1-38-13-14-39-29-18-25(34)6-7-26(29)30-32(23-3-2-20-9-12-36-28(20)17-23)37-31(27-10-15-40-33(27)30)22-4-5-24-19-35-11-8-21(24)16-22/h2-7,9-10,12,15-18,35-36H,8,11,13-14,19H2,1H3
InChIKeyWHMVKFAIUOTJCW-UHFFFAOYSA-N
XLogP7.59
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(1H-indol-6-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine?
The IUPAC name of 7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(1H-indol-6-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine (CID 169136033) is 7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(1H-indol-6-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine.
What is the SMILES notation for 7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(1H-indol-6-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine?
The canonical SMILES for 7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(1H-indol-6-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine is COCCOc1cc(F)ccc1-c1c(-c2ccc3cc[nH]c3c2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12.
What is the InChIKey of 7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(1H-indol-6-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine?
The InChIKey is WHMVKFAIUOTJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN3O2S/c1-38-13-14-39-29-18-25(34)6-7-26(29)30-32(23-3-2-20-9-12-36-28(20)17-23)37-31(27-10-15-40-33(27)30)22-4-5-24-19-35-11-8-21(24)16-22/h2-7,9-10,12,15-18,35-36H,8,11,13-14,19H2,1H3.
What are the key properties of 7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(1H-indol-6-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine?
7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(1H-indol-6-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine has a molecular weight of 549.67 g/mol, XLogP of 7.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(1H-indol-6-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine is sourced from PubChem (CID 169136033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).