(3S)-3-[4-[[3-[[(1,1-dioxothian-4-yl)-(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

C30H33NO5S2 — CID 134138706

IUPAC(3S)-3-[4-[[3-[[(1,1-dioxothian-4-yl)-(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN(Cc3ccsc3)C3CCS(=O)(=O)CC3)c2)cc1
InChIInChI=1S/C30H33NO5S2/c1-2-4-27(18-30(32)33)26-7-9-29(10-8-26)36-21-24-6-3-5-23(17-24)19-31(20-25-11-14-37-22-25)28-12-15-38(34,35)16-13-28/h3,5-11,14,17,22,27-28H,12-13,15-16,18-21H2,1H3,(H,32,33)/t27-/m0/s1
InChIKeyVZDNNYHLRICBPV-MHZLTWQESA-N
MW551.73 g/mol
LogP5.49
Rot. Bonds11

About (3S)-3-[4-[[3-[[(1,1-dioxothian-4-yl)-(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[[3-[[(1,1-dioxothian-4-yl)-(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 134138706) has the molecular formula C30H33NO5S2 and a molecular weight of 551.73 g/mol. Its IUPAC name is (3S)-3-[4-[[3-[[(1,1-dioxothian-4-yl)-(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-[[(1,1-dioxothian-4-yl)-(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID134138706
Molecular FormulaC30H33NO5S2
Molecular Weight551.73 g/mol
Exact Mass551.18
IUPAC Name(3S)-3-[4-[[3-[[(1,1-dioxothian-4-yl)-(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN(Cc3ccsc3)C3CCS(=O)(=O)CC3)c2)cc1
InChIInChI=1S/C30H33NO5S2/c1-2-4-27(18-30(32)33)26-7-9-29(10-8-26)36-21-24-6-3-5-23(17-24)19-31(20-25-11-14-37-22-25)28-12-15-38(34,35)16-13-28/h3,5-11,14,17,22,27-28H,12-13,15-16,18-21H2,1H3,(H,32,33)/t27-/m0/s1
InChIKeyVZDNNYHLRICBPV-MHZLTWQESA-N
XLogP5.49
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.73
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[(1,1-dioxothian-4-yl)-(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[3-[[(1,1-dioxothian-4-yl)-(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 134138706) is (3S)-3-[4-[[3-[[(1,1-dioxothian-4-yl)-(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-[[(1,1-dioxothian-4-yl)-(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[3-[[(1,1-dioxothian-4-yl)-(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN(Cc3ccsc3)C3CCS(=O)(=O)CC3)c2)cc1.
What is the InChIKey of (3S)-3-[4-[[3-[[(1,1-dioxothian-4-yl)-(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is VZDNNYHLRICBPV-MHZLTWQESA-N. The full InChI is InChI=1S/C30H33NO5S2/c1-2-4-27(18-30(32)33)26-7-9-29(10-8-26)36-21-24-6-3-5-23(17-24)19-31(20-25-11-14-37-22-25)28-12-15-38(34,35)16-13-28/h3,5-11,14,17,22,27-28H,12-13,15-16,18-21H2,1H3,(H,32,33)/t27-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-[[(1,1-dioxothian-4-yl)-(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[3-[[(1,1-dioxothian-4-yl)-(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 551.73 g/mol, XLogP of 5.49, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-[[(1,1-dioxothian-4-yl)-(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 134138706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).