(Z)-but-2-enedioic acid;N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzothiophen-5-yl]-4-fluorobenzamide

C31H34FN3O5S — CID 67622262

IUPAC(Z)-but-2-enedioic acid;N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzothiophen-5-yl]-4-fluorobenzamide
SMILESCCCCN(CCc1c(C)sc2ccc(NC(=O)c3ccc(F)cc3)cc12)Cc1cc[nH]c1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C27H30FN3OS.C4H4O4/c1-3-4-14-31(18-20-11-13-29-17-20)15-12-24-19(2)33-26-10-9-23(16-25(24)26)30-27(32)21-5-7-22(28)8-6-21;5-3(6)1-2-4(7)8/h5-11,13,16-17,29H,3-4,12,14-15,18H2,1-2H3,(H,30,32);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyHFFIJNSSAHORFU-BTJKTKAUSA-N
MW579.69 g/mol
LogP6.49
Rot. Bonds12

About (Z)-but-2-enedioic acid;N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzothiophen-5-yl]-4-fluorobenzamide

(Z)-but-2-enedioic acid;N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzothiophen-5-yl]-4-fluorobenzamide (PubChem CID 67622262) has the molecular formula C31H34FN3O5S and a molecular weight of 579.69 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzothiophen-5-yl]-4-fluorobenzamide.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzothiophen-5-yl]-4-fluorobenzamide
PubChem CID67622262
Molecular FormulaC31H34FN3O5S
Molecular Weight579.69 g/mol
Exact Mass579.22
IUPAC Name(Z)-but-2-enedioic acid;N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzothiophen-5-yl]-4-fluorobenzamide
SMILESCCCCN(CCc1c(C)sc2ccc(NC(=O)c3ccc(F)cc3)cc12)Cc1cc[nH]c1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C27H30FN3OS.C4H4O4/c1-3-4-14-31(18-20-11-13-29-17-20)15-12-24-19(2)33-26-10-9-23(16-25(24)26)30-27(32)21-5-7-22(28)8-6-21;5-3(6)1-2-4(7)8/h5-11,13,16-17,29H,3-4,12,14-15,18H2,1-2H3,(H,30,32);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyHFFIJNSSAHORFU-BTJKTKAUSA-N
XLogP6.49
TPSA122.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.69
LogP ≤ 56.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-but-2-enedioic acid;N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzothiophen-5-yl]-4-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzofuran-5-yl]-4-fluorobenzamide
CID 67621960
N-[3-[2-(dibutylamino)ethyl]-2-propan-2-yl-1-benzothiophen-5-yl]-4-(dipropylamino)benzamide
CID 67622941
but-3-enyl N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1H-indol-5-yl]carbamate
CID 54158780
N-[2-tert-butyl-3-[2-[methyl-[1-(1H-pyrazol-4-yl)propyl]amino]ethyl]-1-benzothiophen-5-yl]-4-fluorobenzamide
CID 67622509
3-[butyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82328171
5-[[(2-amino-2-oxoethyl)-butylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55700158
N-butyl-N-[(4-fluorophenyl)methyl]butan-1-amine
CID 6422133
3-[5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid
CID 155343353
1-N-(4-fluorophenyl)-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide
CID 109049357
4-N-butyl-1-N-(3-chloro-4-fluorophenyl)-4-N-methylbenzene-1,4-dicarboxamide
CID 109048834
[[3-bromo-5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
CID 168955364
N-[3-[2-[(4-bromothiophen-2-yl)methyl-methylamino]ethyl]-1H-indol-5-yl]-4-fluorobenzamide
CID 23290508

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzothiophen-5-yl]-4-fluorobenzamide?
The IUPAC name of (Z)-but-2-enedioic acid;N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzothiophen-5-yl]-4-fluorobenzamide (CID 67622262) is (Z)-but-2-enedioic acid;N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzothiophen-5-yl]-4-fluorobenzamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzothiophen-5-yl]-4-fluorobenzamide?
The canonical SMILES for (Z)-but-2-enedioic acid;N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzothiophen-5-yl]-4-fluorobenzamide is CCCCN(CCc1c(C)sc2ccc(NC(=O)c3ccc(F)cc3)cc12)Cc1cc[nH]c1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzothiophen-5-yl]-4-fluorobenzamide?
The InChIKey is HFFIJNSSAHORFU-BTJKTKAUSA-N. The full InChI is InChI=1S/C27H30FN3OS.C4H4O4/c1-3-4-14-31(18-20-11-13-29-17-20)15-12-24-19(2)33-26-10-9-23(16-25(24)26)30-27(32)21-5-7-22(28)8-6-21;5-3(6)1-2-4(7)8/h5-11,13,16-17,29H,3-4,12,14-15,18H2,1-2H3,(H,30,32);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzothiophen-5-yl]-4-fluorobenzamide?
(Z)-but-2-enedioic acid;N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzothiophen-5-yl]-4-fluorobenzamide has a molecular weight of 579.69 g/mol, XLogP of 6.49, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzothiophen-5-yl]-4-fluorobenzamide is sourced from PubChem (CID 67622262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).