N-[[(3S)-2-butyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,2-dimethyl-5-methylsulfanyl-3H-1-benzofuran-7-carboxamide

C26H34N2O2S — CID 139612815

IUPACN-[[(3S)-2-butyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,2-dimethyl-5-methylsulfanyl-3H-1-benzofuran-7-carboxamide
SMILESCCCCN1Cc2ccccc2C[C@H]1CNC(=O)c1cc(SC)cc2c1OC(C)(C)C2
InChIInChI=1S/C26H34N2O2S/c1-5-6-11-28-17-19-10-8-7-9-18(19)12-21(28)16-27-25(29)23-14-22(31-4)13-20-15-26(2,3)30-24(20)23/h7-10,13-14,21H,5-6,11-12,15-17H2,1-4H3,(H,27,29)/t21-/m0/s1
InChIKeyUSXLLOQWGUFKBN-NRFANRHFSA-N
MW438.64 g/mol
LogP5.08
Rot. Bonds7

About N-[[(3S)-2-butyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,2-dimethyl-5-methylsulfanyl-3H-1-benzofuran-7-carboxamide

N-[[(3S)-2-butyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,2-dimethyl-5-methylsulfanyl-3H-1-benzofuran-7-carboxamide (PubChem CID 139612815) has the molecular formula C26H34N2O2S and a molecular weight of 438.64 g/mol. Its IUPAC name is N-[[(3S)-2-butyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,2-dimethyl-5-methylsulfanyl-3H-1-benzofuran-7-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-2-butyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,2-dimethyl-5-methylsulfanyl-3H-1-benzofuran-7-carboxamide
PubChem CID139612815
Molecular FormulaC26H34N2O2S
Molecular Weight438.64 g/mol
Exact Mass438.23
IUPAC NameN-[[(3S)-2-butyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,2-dimethyl-5-methylsulfanyl-3H-1-benzofuran-7-carboxamide
SMILESCCCCN1Cc2ccccc2C[C@H]1CNC(=O)c1cc(SC)cc2c1OC(C)(C)C2
InChIInChI=1S/C26H34N2O2S/c1-5-6-11-28-17-19-10-8-7-9-18(19)12-21(28)16-27-25(29)23-14-22(31-4)13-20-15-26(2,3)30-24(20)23/h7-10,13-14,21H,5-6,11-12,15-17H2,1-4H3,(H,27,29)/t21-/m0/s1
InChIKeyUSXLLOQWGUFKBN-NRFANRHFSA-N
XLogP5.08
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.64
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2-butyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,2-dimethyl-5-methylsulfanyl-3H-1-benzofuran-7-carboxamide?
The IUPAC name of N-[[(3S)-2-butyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,2-dimethyl-5-methylsulfanyl-3H-1-benzofuran-7-carboxamide (CID 139612815) is N-[[(3S)-2-butyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,2-dimethyl-5-methylsulfanyl-3H-1-benzofuran-7-carboxamide.
What is the SMILES notation for N-[[(3S)-2-butyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,2-dimethyl-5-methylsulfanyl-3H-1-benzofuran-7-carboxamide?
The canonical SMILES for N-[[(3S)-2-butyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,2-dimethyl-5-methylsulfanyl-3H-1-benzofuran-7-carboxamide is CCCCN1Cc2ccccc2C[C@H]1CNC(=O)c1cc(SC)cc2c1OC(C)(C)C2.
What is the InChIKey of N-[[(3S)-2-butyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,2-dimethyl-5-methylsulfanyl-3H-1-benzofuran-7-carboxamide?
The InChIKey is USXLLOQWGUFKBN-NRFANRHFSA-N. The full InChI is InChI=1S/C26H34N2O2S/c1-5-6-11-28-17-19-10-8-7-9-18(19)12-21(28)16-27-25(29)23-14-22(31-4)13-20-15-26(2,3)30-24(20)23/h7-10,13-14,21H,5-6,11-12,15-17H2,1-4H3,(H,27,29)/t21-/m0/s1.
What are the key properties of N-[[(3S)-2-butyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,2-dimethyl-5-methylsulfanyl-3H-1-benzofuran-7-carboxamide?
N-[[(3S)-2-butyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,2-dimethyl-5-methylsulfanyl-3H-1-benzofuran-7-carboxamide has a molecular weight of 438.64 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2-butyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,2-dimethyl-5-methylsulfanyl-3H-1-benzofuran-7-carboxamide is sourced from PubChem (CID 139612815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).