(3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid

C33H32O5S — CID 121268489

IUPAC(3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(COc2ccc3scc(-c4ccc(OC5CCOCC5)cc4C)c3c2)cc1
InChIInChI=1S/C33H32O5S/c1-3-4-25(18-33(34)35)24-7-5-23(6-8-24)20-37-27-10-12-32-30(19-27)31(21-39-32)29-11-9-28(17-22(29)2)38-26-13-15-36-16-14-26/h5-12,17,19,21,25-26H,13-16,18,20H2,1-2H3,(H,34,35)/t25-/m0/s1
InChIKeyCIWCTLPKQNCIHR-VWLOTQADSA-N
MW540.68 g/mol
LogP7.60
Rot. Bonds9

About (3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid

(3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid (PubChem CID 121268489) has the molecular formula C33H32O5S and a molecular weight of 540.68 g/mol. Its IUPAC name is (3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid
PubChem CID121268489
Molecular FormulaC33H32O5S
Molecular Weight540.68 g/mol
Exact Mass540.20
IUPAC Name(3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(COc2ccc3scc(-c4ccc(OC5CCOCC5)cc4C)c3c2)cc1
InChIInChI=1S/C33H32O5S/c1-3-4-25(18-33(34)35)24-7-5-23(6-8-24)20-37-27-10-12-32-30(19-27)31(21-39-32)29-11-9-28(17-22(29)2)38-26-13-15-36-16-14-26/h5-12,17,19,21,25-26H,13-16,18,20H2,1-2H3,(H,34,35)/t25-/m0/s1
InChIKeyCIWCTLPKQNCIHR-VWLOTQADSA-N
XLogP7.60
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.68
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane
CID 158757356
(3S)-3-[4-[[3-[2-methyl-4-(oxolan-3-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane
CID 158056803
(3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268304
(3S)-3-[4-[[3-(4-hydroxy-2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268481
3-[4-[[3-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268442
(3S)-3-[4-[[3-(2-methyl-4-methylsulfonylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid;sulfane
CID 159759882
ethyl (3S)-3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoate
CID 131747164
3-[4-[[3-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268592
ethyl (3S)-3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate
CID 131747139
3-[4-[[3-(2-methoxy-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268314
methyl 3-[4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate
CID 121271661
(3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
CID 131986284

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid (CID 121268489) is (3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(COc2ccc3scc(-c4ccc(OC5CCOCC5)cc4C)c3c2)cc1.
What is the InChIKey of (3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid?
The InChIKey is CIWCTLPKQNCIHR-VWLOTQADSA-N. The full InChI is InChI=1S/C33H32O5S/c1-3-4-25(18-33(34)35)24-7-5-23(6-8-24)20-37-27-10-12-32-30(19-27)31(21-39-32)29-11-9-28(17-22(29)2)38-26-13-15-36-16-14-26/h5-12,17,19,21,25-26H,13-16,18,20H2,1-2H3,(H,34,35)/t25-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid has a molecular weight of 540.68 g/mol, XLogP of 7.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 121268489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).