N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(4-methoxybenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide

C28H31N3O4S — CID 155546824

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(4-methoxybenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
SMILESCOc1ccc(C(=O)N2CCc3sc(C(=O)NCC(O)CN4CCc5ccccc5C4)cc3C2)cc1
InChIInChI=1S/C28H31N3O4S/c1-35-24-8-6-20(7-9-24)28(34)31-13-11-25-22(17-31)14-26(36-25)27(33)29-15-23(32)18-30-12-10-19-4-2-3-5-21(19)16-30/h2-9,14,23,32H,10-13,15-18H2,1H3,(H,29,33)
InChIKeyYRCZGYLFWHZBPI-UHFFFAOYSA-N
MW505.64 g/mol
LogP3.10
Rot. Bonds7

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(4-methoxybenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(4-methoxybenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (PubChem CID 155546824) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(4-methoxybenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(4-methoxybenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
PubChem CID155546824
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(4-methoxybenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
SMILESCOc1ccc(C(=O)N2CCc3sc(C(=O)NCC(O)CN4CCc5ccccc5C4)cc3C2)cc1
InChIInChI=1S/C28H31N3O4S/c1-35-24-8-6-20(7-9-24)28(34)31-13-11-25-22(17-31)14-26(36-25)27(33)29-15-23(32)18-30-12-10-19-4-2-3-5-21(19)16-30/h2-9,14,23,32H,10-13,15-18H2,1H3,(H,29,33)
InChIKeyYRCZGYLFWHZBPI-UHFFFAOYSA-N
XLogP3.10
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(4-methoxybenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(4-methoxybenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(4-methoxybenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (CID 155546824) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(4-methoxybenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(4-methoxybenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(4-methoxybenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide is COc1ccc(C(=O)N2CCc3sc(C(=O)NCC(O)CN4CCc5ccccc5C4)cc3C2)cc1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(4-methoxybenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The InChIKey is YRCZGYLFWHZBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-35-24-8-6-20(7-9-24)28(34)31-13-11-25-22(17-31)14-26(36-25)27(33)29-15-23(32)18-30-12-10-19-4-2-3-5-21(19)16-30/h2-9,14,23,32H,10-13,15-18H2,1H3,(H,29,33).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(4-methoxybenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(4-methoxybenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide has a molecular weight of 505.64 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(4-methoxybenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 155546824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).