methyl 4-[2-[4-[[2-[[3-[[3-(diethylamino)propyl-methylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate

C41H50N4O4S — CID 72715385

IUPACmethyl 4-[2-[4-[[2-[[3-[[3-(diethylamino)propyl-methylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
SMILESCCN(CC)CCCN(C)Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)OC)cc4)cc2)CCCC3)c1
InChIInChI=1S/C41H50N4O4S/c1-5-45(6-2)26-10-25-44(3)28-31-11-9-12-33(27-31)38(46)43-40-37(35-13-7-8-14-36(35)50-40)39(47)42-34-23-19-30(20-24-34)16-15-29-17-21-32(22-18-29)41(48)49-4/h9,11-12,17-24,27H,5-8,10,13-16,25-26,28H2,1-4H3,(H,42,47)(H,43,46)
InChIKeyAJFKJDCIDUCANS-UHFFFAOYSA-N
MW694.94 g/mol
LogP7.87
Rot. Bonds16

About methyl 4-[2-[4-[[2-[[3-[[3-(diethylamino)propyl-methylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate

methyl 4-[2-[4-[[2-[[3-[[3-(diethylamino)propyl-methylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate (PubChem CID 72715385) has the molecular formula C41H50N4O4S and a molecular weight of 694.94 g/mol. Its IUPAC name is methyl 4-[2-[4-[[2-[[3-[[3-(diethylamino)propyl-methylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[4-[[2-[[3-[[3-(diethylamino)propyl-methylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
PubChem CID72715385
Molecular FormulaC41H50N4O4S
Molecular Weight694.94 g/mol
Exact Mass694.36
IUPAC Namemethyl 4-[2-[4-[[2-[[3-[[3-(diethylamino)propyl-methylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
SMILESCCN(CC)CCCN(C)Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)OC)cc4)cc2)CCCC3)c1
InChIInChI=1S/C41H50N4O4S/c1-5-45(6-2)26-10-25-44(3)28-31-11-9-12-33(27-31)38(46)43-40-37(35-13-7-8-14-36(35)50-40)39(47)42-34-23-19-30(20-24-34)16-15-29-17-21-32(22-18-29)41(48)49-4/h9,11-12,17-24,27H,5-8,10,13-16,25-26,28H2,1-4H3,(H,42,47)(H,43,46)
InChIKeyAJFKJDCIDUCANS-UHFFFAOYSA-N
XLogP7.87
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.94
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-[4-[[2-[[3-[[3-(diethylamino)propyl-methylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate with MolForge

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Related Compounds

methyl 4-[2-[4-[[2-[[3-[[pentan-3-yl(propyl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
CID 121257720
2-[cyclopropyl-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]acetic acid
CID 90370241
methyl 4-[2-[4-[[2-[[3-[[cyclopropyl-(5-ethoxy-5-oxopentyl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
CID 90377730
methyl 4-[2-[4-[[2-[[3-[[cyclopropyl-[2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
CID 71519598
methyl 4-[2-[4-[[2-[[3-[[cyclopropyl-[1-[2-[(2-methoxy-2-oxoethyl)-methylamino]acetyl]piperidin-4-yl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
CID 90377688
4-[2-[4-[[2-[[3-[[2-[(4-carboxyphenyl)methyl-methylamino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid;methane
CID 160777794
ethoxy-[4-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-propan-2-ylamino]-4-oxobutyl]-oxophosphanium
CID 90377595
3-[[2-[[3-[[3-[[4-[2-(4-carboxyphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-cyclopropylamino]ethyl-methylamino]methyl]benzoic acid;dihydrochloride
CID 90370347
methyl 4-[2-[4-[[2-[[3-[[cyclopropyl-(2-oxo-2-piperazin-1-ylethyl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
CID 90377689
methyl 4-[2-[4-[[2-[[3-[[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
CID 90377837
methyl 4-[2-[4-[[2-[[3-[[(4-phenylmethoxycarbonylcyclohexyl)-propan-2-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
CID 90370201
methyl 4-[2-[4-[[2-[[3-[(4-ethoxy-4-oxobutyl)-propan-2-ylsulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
CID 71243933

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-[[2-[[3-[[3-(diethylamino)propyl-methylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[4-[[2-[[3-[[3-(diethylamino)propyl-methylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate (CID 72715385) is methyl 4-[2-[4-[[2-[[3-[[3-(diethylamino)propyl-methylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[4-[[2-[[3-[[3-(diethylamino)propyl-methylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[4-[[2-[[3-[[3-(diethylamino)propyl-methylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate is CCN(CC)CCCN(C)Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)OC)cc4)cc2)CCCC3)c1.
What is the InChIKey of methyl 4-[2-[4-[[2-[[3-[[3-(diethylamino)propyl-methylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate?
The InChIKey is AJFKJDCIDUCANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N4O4S/c1-5-45(6-2)26-10-25-44(3)28-31-11-9-12-33(27-31)38(46)43-40-37(35-13-7-8-14-36(35)50-40)39(47)42-34-23-19-30(20-24-34)16-15-29-17-21-32(22-18-29)41(48)49-4/h9,11-12,17-24,27H,5-8,10,13-16,25-26,28H2,1-4H3,(H,42,47)(H,43,46).
What are the key properties of methyl 4-[2-[4-[[2-[[3-[[3-(diethylamino)propyl-methylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate?
methyl 4-[2-[4-[[2-[[3-[[3-(diethylamino)propyl-methylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate has a molecular weight of 694.94 g/mol, XLogP of 7.87, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-[[2-[[3-[[3-(diethylamino)propyl-methylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate is sourced from PubChem (CID 72715385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).