(3S)-3-[4-[[3-[[bis(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

C30H29NO3S2 — CID 134129919

IUPAC(3S)-3-[4-[[3-[[bis(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN(Cc3ccsc3)Cc3ccsc3)c2)cc1
InChIInChI=1S/C30H29NO3S2/c1-2-4-28(16-30(32)33)27-7-9-29(10-8-27)34-20-24-6-3-5-23(15-24)17-31(18-25-11-13-35-21-25)19-26-12-14-36-22-26/h3,5-15,21-22,28H,16-20H2,1H3,(H,32,33)/t28-/m0/s1
InChIKeyKFTDMTOUOXLREV-NDEPHWFRSA-N
MW515.70 g/mol
LogP7.17
Rot. Bonds12

About (3S)-3-[4-[[3-[[bis(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[[3-[[bis(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 134129919) has the molecular formula C30H29NO3S2 and a molecular weight of 515.70 g/mol. Its IUPAC name is (3S)-3-[4-[[3-[[bis(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-[[bis(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID134129919
Molecular FormulaC30H29NO3S2
Molecular Weight515.70 g/mol
Exact Mass515.16
IUPAC Name(3S)-3-[4-[[3-[[bis(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN(Cc3ccsc3)Cc3ccsc3)c2)cc1
InChIInChI=1S/C30H29NO3S2/c1-2-4-28(16-30(32)33)27-7-9-29(10-8-27)34-20-24-6-3-5-23(15-24)17-31(18-25-11-13-35-21-25)19-26-12-14-36-22-26/h3,5-15,21-22,28H,16-20H2,1H3,(H,32,33)/t28-/m0/s1
InChIKeyKFTDMTOUOXLREV-NDEPHWFRSA-N
XLogP7.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.70
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-[[bis(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[3-[[bis(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 134129919) is (3S)-3-[4-[[3-[[bis(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-[[bis(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[3-[[bis(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN(Cc3ccsc3)Cc3ccsc3)c2)cc1.
What is the InChIKey of (3S)-3-[4-[[3-[[bis(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is KFTDMTOUOXLREV-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H29NO3S2/c1-2-4-28(16-30(32)33)27-7-9-29(10-8-27)34-20-24-6-3-5-23(15-24)17-31(18-25-11-13-35-21-25)19-26-12-14-36-22-26/h3,5-15,21-22,28H,16-20H2,1H3,(H,32,33)/t28-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-[[bis(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[3-[[bis(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 515.70 g/mol, XLogP of 7.17, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-[[bis(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 134129919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).