2-ethoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalene-1-carboxamide

C26H24N2O4S2 — CID 16930590

IUPAC2-ethoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalene-1-carboxamide
SMILESCCOc1ccc2ccccc2c1C(=O)Nc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)CC2
InChIInChI=1S/C26H24N2O4S2/c1-2-32-23-12-10-19-6-3-4-7-22(19)25(23)26(29)27-21-11-9-18-13-14-28(17-20(18)16-21)34(30,31)24-8-5-15-33-24/h3-12,15-16H,2,13-14,17H2,1H3,(H,27,29)
InChIKeyAEJFXSLZSJXJSD-UHFFFAOYSA-N
MW492.62 g/mol
LogP5.30
Rot. Bonds6

About 2-ethoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalene-1-carboxamide

2-ethoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalene-1-carboxamide (PubChem CID 16930590) has the molecular formula C26H24N2O4S2 and a molecular weight of 492.62 g/mol. Its IUPAC name is 2-ethoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalene-1-carboxamide.

Molecular Properties

Compound Name2-ethoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalene-1-carboxamide
PubChem CID16930590
Molecular FormulaC26H24N2O4S2
Molecular Weight492.62 g/mol
Exact Mass492.12
IUPAC Name2-ethoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalene-1-carboxamide
SMILESCCOc1ccc2ccccc2c1C(=O)Nc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)CC2
InChIInChI=1S/C26H24N2O4S2/c1-2-32-23-12-10-19-6-3-4-7-22(19)25(23)26(29)27-21-11-9-18-13-14-28(17-20(18)16-21)34(30,31)24-8-5-15-33-24/h3-12,15-16H,2,13-14,17H2,1H3,(H,27,29)
InChIKeyAEJFXSLZSJXJSD-UHFFFAOYSA-N
XLogP5.30
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalene-1-carboxamide
CID 16930651
4-tert-butyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930664
2-(2-chlorophenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16930686
3,4-dimethyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930637
3,3-dimethyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide
CID 16930643
4-bromo-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930632
N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)furan-2-carboxamide
CID 16930619
3-chloro-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930636
2-(4-tert-butylphenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16930653
2-ethoxy-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930837
5-bromo-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)furan-2-carboxamide
CID 16930629
2-ethoxy-N-(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)naphthalene-1-carboxamide
CID 40946935

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalene-1-carboxamide?
The IUPAC name of 2-ethoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalene-1-carboxamide (CID 16930590) is 2-ethoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalene-1-carboxamide.
What is the SMILES notation for 2-ethoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalene-1-carboxamide?
The canonical SMILES for 2-ethoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalene-1-carboxamide is CCOc1ccc2ccccc2c1C(=O)Nc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)CC2.
What is the InChIKey of 2-ethoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalene-1-carboxamide?
The InChIKey is AEJFXSLZSJXJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4S2/c1-2-32-23-12-10-19-6-3-4-7-22(19)25(23)26(29)27-21-11-9-18-13-14-28(17-20(18)16-21)34(30,31)24-8-5-15-33-24/h3-12,15-16H,2,13-14,17H2,1H3,(H,27,29).
What are the key properties of 2-ethoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalene-1-carboxamide?
2-ethoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalene-1-carboxamide has a molecular weight of 492.62 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalene-1-carboxamide is sourced from PubChem (CID 16930590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).