N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]cyclopentanecarboxamide

C38H38FN3O3S — CID 169135203

IUPACN-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]cyclopentanecarboxamide
SMILESCOCCOc1cc(F)ccc1-c1c(-c2cccc(CNC(=O)C3CCCC3)c2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12
InChIInChI=1S/C38H38FN3O3S/c1-44-16-17-45-33-21-30(39)11-12-31(33)34-36(27-8-4-5-24(19-27)22-41-38(43)25-6-2-3-7-25)42-35(32-14-18-46-37(32)34)28-9-10-29-23-40-15-13-26(29)20-28/h4-5,8-12,14,18-21,25,40H,2-3,6-7,13,15-17,22-23H2,1H3,(H,41,43)
InChIKeyBZNXBZMTMKFXAL-UHFFFAOYSA-N
MW635.81 g/mol
LogP7.91
Rot. Bonds10

About N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]cyclopentanecarboxamide

N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]cyclopentanecarboxamide (PubChem CID 169135203) has the molecular formula C38H38FN3O3S and a molecular weight of 635.81 g/mol. Its IUPAC name is N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]cyclopentanecarboxamide
PubChem CID169135203
Molecular FormulaC38H38FN3O3S
Molecular Weight635.81 g/mol
Exact Mass635.26
IUPAC NameN-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]cyclopentanecarboxamide
SMILESCOCCOc1cc(F)ccc1-c1c(-c2cccc(CNC(=O)C3CCCC3)c2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12
InChIInChI=1S/C38H38FN3O3S/c1-44-16-17-45-33-21-30(39)11-12-31(33)34-36(27-8-4-5-24(19-27)22-41-38(43)25-6-2-3-7-25)42-35(32-14-18-46-37(32)34)28-9-10-29-23-40-15-13-26(29)20-28/h4-5,8-12,14,18-21,25,40H,2-3,6-7,13,15-17,22-23H2,1H3,(H,41,43)
InChIKeyBZNXBZMTMKFXAL-UHFFFAOYSA-N
XLogP7.91
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.81
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]cyclopentanecarboxamide?
The IUPAC name of N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]cyclopentanecarboxamide (CID 169135203) is N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]cyclopentanecarboxamide?
The canonical SMILES for N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]cyclopentanecarboxamide is COCCOc1cc(F)ccc1-c1c(-c2cccc(CNC(=O)C3CCCC3)c2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12.
What is the InChIKey of N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]cyclopentanecarboxamide?
The InChIKey is BZNXBZMTMKFXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38FN3O3S/c1-44-16-17-45-33-21-30(39)11-12-31(33)34-36(27-8-4-5-24(19-27)22-41-38(43)25-6-2-3-7-25)42-35(32-14-18-46-37(32)34)28-9-10-29-23-40-15-13-26(29)20-28/h4-5,8-12,14,18-21,25,40H,2-3,6-7,13,15-17,22-23H2,1H3,(H,41,43).
What are the key properties of N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]cyclopentanecarboxamide?
N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]cyclopentanecarboxamide has a molecular weight of 635.81 g/mol, XLogP of 7.91, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]cyclopentanecarboxamide is sourced from PubChem (CID 169135203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).