methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[8-(4-hydroxybutylsulfanylmethyl)-4,5-dihydro-1-benzazepin-1-yl]thiophene-2-carboxylate

C29H32ClNO4S2 — CID 143424665

IUPACmethyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[8-(4-hydroxybutylsulfanylmethyl)-4,5-dihydro-1-benzazepin-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2C=CCCc3ccc(CSCCCCO)cc32)cc1O[C@H](C)c1ccccc1Cl
InChIInChI=1S/C29H32ClNO4S2/c1-20(23-10-3-4-11-24(23)30)35-26-18-27(37-28(26)29(33)34-2)31-14-6-5-9-22-13-12-21(17-25(22)31)19-36-16-8-7-15-32/h3-4,6,10-14,17-18,20,32H,5,7-9,15-16,19H2,1-2H3/t20-/m1/s1
InChIKeyDMFKGIFIEQAPGB-HXUWFJFHSA-N
MW558.17 g/mol
LogP7.93
Rot. Bonds11

About methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[8-(4-hydroxybutylsulfanylmethyl)-4,5-dihydro-1-benzazepin-1-yl]thiophene-2-carboxylate

methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[8-(4-hydroxybutylsulfanylmethyl)-4,5-dihydro-1-benzazepin-1-yl]thiophene-2-carboxylate (PubChem CID 143424665) has the molecular formula C29H32ClNO4S2 and a molecular weight of 558.17 g/mol. Its IUPAC name is methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[8-(4-hydroxybutylsulfanylmethyl)-4,5-dihydro-1-benzazepin-1-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[8-(4-hydroxybutylsulfanylmethyl)-4,5-dihydro-1-benzazepin-1-yl]thiophene-2-carboxylate
PubChem CID143424665
Molecular FormulaC29H32ClNO4S2
Molecular Weight558.17 g/mol
Exact Mass557.15
IUPAC Namemethyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[8-(4-hydroxybutylsulfanylmethyl)-4,5-dihydro-1-benzazepin-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2C=CCCc3ccc(CSCCCCO)cc32)cc1O[C@H](C)c1ccccc1Cl
InChIInChI=1S/C29H32ClNO4S2/c1-20(23-10-3-4-11-24(23)30)35-26-18-27(37-28(26)29(33)34-2)31-14-6-5-9-22-13-12-21(17-25(22)31)19-36-16-8-7-15-32/h3-4,6,10-14,17-18,20,32H,5,7-9,15-16,19H2,1-2H3/t20-/m1/s1
InChIKeyDMFKGIFIEQAPGB-HXUWFJFHSA-N
XLogP7.93
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.17
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[8-(4-hydroxybutylsulfanylmethyl)-4,5-dihydro-1-benzazepin-1-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[8-(4-hydroxybutylsulfanylmethyl)-4,5-dihydro-1-benzazepin-1-yl]thiophene-2-carboxylate (CID 143424665) is methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[8-(4-hydroxybutylsulfanylmethyl)-4,5-dihydro-1-benzazepin-1-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[8-(4-hydroxybutylsulfanylmethyl)-4,5-dihydro-1-benzazepin-1-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[8-(4-hydroxybutylsulfanylmethyl)-4,5-dihydro-1-benzazepin-1-yl]thiophene-2-carboxylate is COC(=O)c1sc(N2C=CCCc3ccc(CSCCCCO)cc32)cc1O[C@H](C)c1ccccc1Cl.
What is the InChIKey of methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[8-(4-hydroxybutylsulfanylmethyl)-4,5-dihydro-1-benzazepin-1-yl]thiophene-2-carboxylate?
The InChIKey is DMFKGIFIEQAPGB-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H32ClNO4S2/c1-20(23-10-3-4-11-24(23)30)35-26-18-27(37-28(26)29(33)34-2)31-14-6-5-9-22-13-12-21(17-25(22)31)19-36-16-8-7-15-32/h3-4,6,10-14,17-18,20,32H,5,7-9,15-16,19H2,1-2H3/t20-/m1/s1.
What are the key properties of methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[8-(4-hydroxybutylsulfanylmethyl)-4,5-dihydro-1-benzazepin-1-yl]thiophene-2-carboxylate?
methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[8-(4-hydroxybutylsulfanylmethyl)-4,5-dihydro-1-benzazepin-1-yl]thiophene-2-carboxylate has a molecular weight of 558.17 g/mol, XLogP of 7.93, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[8-(4-hydroxybutylsulfanylmethyl)-4,5-dihydro-1-benzazepin-1-yl]thiophene-2-carboxylate is sourced from PubChem (CID 143424665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).