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

C42H47N5O5S — CID 90377689

IUPACmethyl 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
SMILESCOC(=O)c1ccc(CCc2ccc(NC(=O)c3c(NC(=O)c4cccc(CN(CC(=O)N5CCNCC5)C5CC5)c4)sc4c3CCCC4)cc2)cc1
InChIInChI=1S/C42H47N5O5S/c1-52-42(51)31-15-11-28(12-16-31)9-10-29-13-17-33(18-14-29)44-40(50)38-35-7-2-3-8-36(35)53-41(38)45-39(49)32-6-4-5-30(25-32)26-47(34-19-20-34)27-37(48)46-23-21-43-22-24-46/h4-6,11-18,25,34,43H,2-3,7-10,19-24,26-27H2,1H3,(H,44,50)(H,45,49)
InChIKeyLFWQUPJTRZUWGM-UHFFFAOYSA-N
MW733.94 g/mol
LogP6.10
Rot. Bonds13

About 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

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 (PubChem CID 90377689) has the molecular formula C42H47N5O5S and a molecular weight of 733.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID90377689
Molecular FormulaC42H47N5O5S
Molecular Weight733.94 g/mol
Exact Mass733.33
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc(CCc2ccc(NC(=O)c3c(NC(=O)c4cccc(CN(CC(=O)N5CCNCC5)C5CC5)c4)sc4c3CCCC4)cc2)cc1
InChIInChI=1S/C42H47N5O5S/c1-52-42(51)31-15-11-28(12-16-31)9-10-29-13-17-33(18-14-29)44-40(50)38-35-7-2-3-8-36(35)53-41(38)45-39(49)32-6-4-5-30(25-32)26-47(34-19-20-34)27-37(48)46-23-21-43-22-24-46/h4-6,11-18,25,34,43H,2-3,7-10,19-24,26-27H2,1H3,(H,44,50)(H,45,49)
InChIKeyLFWQUPJTRZUWGM-UHFFFAOYSA-N
XLogP6.10
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.94
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[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
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-(5-ethoxy-5-oxopentyl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
CID 90377730
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-[[pentan-3-yl(propyl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
CID 121257720
2-trimethylsilylethyl 2-[[cyclopropyl-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]methyl]pyridine-4-carboxylate
CID 123187175
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
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
4-[2-[4-[[2-[[3-[[2-(carboxymethylamino)ethyl-cyclopropylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid
CID 90370144
methyl 4-[2-[4-[[2-[[3-[[[(2S)-1-[4-(2-iodoethoxy)-4-oxobutanoyl]piperazin-2-yl]methyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
CID 163973929
2-[[3-[[cyclopropyl(piperidin-4-yl)amino]methyl]benzoyl]amino]-N-[4-(diethylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 90370179

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(CCc2ccc(NC(=O)c3c(NC(=O)c4cccc(CN(CC(=O)N5CCNCC5)C5CC5)c4)sc4c3CCCC4)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is LFWQUPJTRZUWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N5O5S/c1-52-42(51)31-15-11-28(12-16-31)9-10-29-13-17-33(18-14-29)44-40(50)38-35-7-2-3-8-36(35)53-41(38)45-39(49)32-6-4-5-30(25-32)26-47(34-19-20-34)27-37(48)46-23-21-43-22-24-46/h4-6,11-18,25,34,43H,2-3,7-10,19-24,26-27H2,1H3,(H,44,50)(H,45,49).
What are the key properties of 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?
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 has a molecular weight of 733.94 g/mol, XLogP of 6.10, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90377689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).