2-[4-[1-benzothiophen-3-yl-[4-[ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]methyl]-N-ethylanilino]ethyl 2,2-dimethylpropanoate

C38H46N2O4S — CID 158718840

IUPAC2-[4-[1-benzothiophen-3-yl-[4-[ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]methyl]-N-ethylanilino]ethyl 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)OCCN(CC)c1ccc(C(c2ccc(N(CC)CCOC(=O)C(C)(C)C)cc2)c2csc3ccccc23)cc1
InChIInChI=1S/C38H46N2O4S/c1-8-39(22-24-43-36(41)27(3)4)30-18-14-28(15-19-30)35(33-26-45-34-13-11-10-12-32(33)34)29-16-20-31(21-17-29)40(9-2)23-25-44-37(42)38(5,6)7/h10-21,26,35H,3,8-9,22-25H2,1-2,4-7H3
InChIKeyIJQRBFBITZFAIU-UHFFFAOYSA-N
MW626.86 g/mol
LogP8.44
Rot. Bonds14

About 2-[4-[1-benzothiophen-3-yl-[4-[ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]methyl]-N-ethylanilino]ethyl 2,2-dimethylpropanoate

2-[4-[1-benzothiophen-3-yl-[4-[ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]methyl]-N-ethylanilino]ethyl 2,2-dimethylpropanoate (PubChem CID 158718840) has the molecular formula C38H46N2O4S and a molecular weight of 626.86 g/mol. Its IUPAC name is 2-[4-[1-benzothiophen-3-yl-[4-[ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]methyl]-N-ethylanilino]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[4-[1-benzothiophen-3-yl-[4-[ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]methyl]-N-ethylanilino]ethyl 2,2-dimethylpropanoate
PubChem CID158718840
Molecular FormulaC38H46N2O4S
Molecular Weight626.86 g/mol
Exact Mass626.32
IUPAC Name2-[4-[1-benzothiophen-3-yl-[4-[ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]methyl]-N-ethylanilino]ethyl 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)OCCN(CC)c1ccc(C(c2ccc(N(CC)CCOC(=O)C(C)(C)C)cc2)c2csc3ccccc23)cc1
InChIInChI=1S/C38H46N2O4S/c1-8-39(22-24-43-36(41)27(3)4)30-18-14-28(15-19-30)35(33-26-45-34-13-11-10-12-32(33)34)29-16-20-31(21-17-29)40(9-2)23-25-44-37(42)38(5,6)7/h10-21,26,35H,3,8-9,22-25H2,1-2,4-7H3
InChIKeyIJQRBFBITZFAIU-UHFFFAOYSA-N
XLogP8.44
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.86
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2,2-dimethylpropanoate
CID 138744841
3-[N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]propyl 2-methylprop-2-enoate
CID 144769323
ethyl 2-[1-benzothiophen-3-yl(hydroxy)methyl]prop-2-enoate
CID 43186432
2-[4-(diethylamino)phenyl]ethyl 2-methylprop-2-enoate
CID 150471657
2-[N-ethyl-4-[2-(methylamino)cyclobuten-1-yl]anilino]ethyl 2-methylprop-2-enoate
CID 151360943
2-[2-methylprop-2-enoyl-[2-[2-methylprop-2-enoyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl]amino]ethyl 2,2-dimethylpropanoate
CID 154988874
5-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methyl]naphthalen-1-yl]amino]pentyl 2,2-dimethylbutanoate
CID 122434063
2-[4-[[4-(2,2-dicyanoethenyl)phenyl]diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate
CID 101222672
[2,2-bis[2-(diethylamino)phenyl]-2-hydroxyethyl] 2-methylprop-2-enoate
CID 139721076
2-[4-[bis[4-(dimethylamino)phenyl]methyl]anilino]ethyl 2-methylprop-2-enoate
CID 144813887
2-[4-[(3-chloro-4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate
CID 102472654
tert-butyl 3-(1-benzothiophen-3-yl)-3-hydroxy-2-methylpropanoate
CID 66339456

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-benzothiophen-3-yl-[4-[ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]methyl]-N-ethylanilino]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[4-[1-benzothiophen-3-yl-[4-[ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]methyl]-N-ethylanilino]ethyl 2,2-dimethylpropanoate (CID 158718840) is 2-[4-[1-benzothiophen-3-yl-[4-[ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]methyl]-N-ethylanilino]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[4-[1-benzothiophen-3-yl-[4-[ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]methyl]-N-ethylanilino]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[4-[1-benzothiophen-3-yl-[4-[ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]methyl]-N-ethylanilino]ethyl 2,2-dimethylpropanoate is C=C(C)C(=O)OCCN(CC)c1ccc(C(c2ccc(N(CC)CCOC(=O)C(C)(C)C)cc2)c2csc3ccccc23)cc1.
What is the InChIKey of 2-[4-[1-benzothiophen-3-yl-[4-[ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]methyl]-N-ethylanilino]ethyl 2,2-dimethylpropanoate?
The InChIKey is IJQRBFBITZFAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N2O4S/c1-8-39(22-24-43-36(41)27(3)4)30-18-14-28(15-19-30)35(33-26-45-34-13-11-10-12-32(33)34)29-16-20-31(21-17-29)40(9-2)23-25-44-37(42)38(5,6)7/h10-21,26,35H,3,8-9,22-25H2,1-2,4-7H3.
What are the key properties of 2-[4-[1-benzothiophen-3-yl-[4-[ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]methyl]-N-ethylanilino]ethyl 2,2-dimethylpropanoate?
2-[4-[1-benzothiophen-3-yl-[4-[ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]methyl]-N-ethylanilino]ethyl 2,2-dimethylpropanoate has a molecular weight of 626.86 g/mol, XLogP of 8.44, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-benzothiophen-3-yl-[4-[ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]methyl]-N-ethylanilino]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 158718840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).