(2S)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione

C62H66F2N4O12S2 — CID 159955132

IUPAC(2S)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
SMILESCOc1cc(C(=O)C[C@@H](CCCCN)C(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCO.COc1cc(C(=O)C[C@H](CCCCN)C(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCO
InChIInChI=1S/2C31H33FN2O6S/c2*1-38-27-12-10-24(34-29(27)22-18-41-31-21(22)7-5-8-23(31)32)30(37)20(6-3-4-13-33)16-25(36)19-9-11-26(40-15-14-35)28(17-19)39-2/h2*5,7-12,17-18,20,35H,3-4,6,13-16,33H2,1-2H3/t2*20-/m10/s1
InChIKeyOCPSBLNCYSINNK-ZCLATKBISA-N
MW1161.36 g/mol
LogP11.38
Rot. Bonds30

About (2S)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione

(2S)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione (PubChem CID 159955132) has the molecular formula C62H66F2N4O12S2 and a molecular weight of 1161.36 g/mol. Its IUPAC name is (2S)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione.

Molecular Properties

Compound Name(2S)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
PubChem CID159955132
Molecular FormulaC62H66F2N4O12S2
Molecular Weight1161.36 g/mol
Exact Mass1160.41
IUPAC Name(2S)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
SMILESCOc1cc(C(=O)C[C@@H](CCCCN)C(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCO.COc1cc(C(=O)C[C@H](CCCCN)C(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCO
InChIInChI=1S/2C31H33FN2O6S/c2*1-38-27-12-10-24(34-29(27)22-18-41-31-21(22)7-5-8-23(31)32)30(37)20(6-3-4-13-33)16-25(36)19-9-11-26(40-15-14-35)28(17-19)39-2/h2*5,7-12,17-18,20,35H,3-4,6,13-16,33H2,1-2H3/t2*20-/m10/s1
InChIKeyOCPSBLNCYSINNK-ZCLATKBISA-N
XLogP11.38
TPSA241.94 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001161.36
LogP ≤ 511.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2S)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione 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-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90043862
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxy-2-methoxyethoxy)-3-methoxybenzamide
CID 90044009
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90044086
N-[2-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90044461
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061596
N-[(2R)-6-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061661
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(methylamino)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061671
N-[(2S)-6-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061677
Benzyl 4-[(3,4-dimethoxybenzoyl)amino]-5-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-5-oxopentanoate
CID 90061680
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(hydroxymethyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061721
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061728
N-[2-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90061731

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?
The IUPAC name of (2S)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione (CID 159955132) is (2S)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione.
What is the SMILES notation for (2S)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?
The canonical SMILES for (2S)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione is COc1cc(C(=O)C[C@@H](CCCCN)C(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCO.COc1cc(C(=O)C[C@H](CCCCN)C(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCO.
What is the InChIKey of (2S)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?
The InChIKey is OCPSBLNCYSINNK-ZCLATKBISA-N. The full InChI is InChI=1S/2C31H33FN2O6S/c2*1-38-27-12-10-24(34-29(27)22-18-41-31-21(22)7-5-8-23(31)32)30(37)20(6-3-4-13-33)16-25(36)19-9-11-26(40-15-14-35)28(17-19)39-2/h2*5,7-12,17-18,20,35H,3-4,6,13-16,33H2,1-2H3/t2*20-/m10/s1.
What are the key properties of (2S)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?
(2S)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione has a molecular weight of 1161.36 g/mol, XLogP of 11.38, 30 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione is sourced from PubChem (CID 159955132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).