2-[(2S)-2-[5-[4-[4-(ethylcarbamoylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid

C26H28N2O5S2 — CID 67550537

IUPAC2-[(2S)-2-[5-[4-[4-(ethylcarbamoylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid
SMILESCCNC(=O)Nc1ccc(-c2ccc(-c3ccc([C@@]4(CC(=O)O)CCCCS4(=O)=O)s3)cc2)cc1
InChIInChI=1S/C26H28N2O5S2/c1-2-27-25(31)28-21-11-9-19(10-12-21)18-5-7-20(8-6-18)22-13-14-23(34-22)26(17-24(29)30)15-3-4-16-35(26,32)33/h5-14H,2-4,15-17H2,1H3,(H,29,30)(H2,27,28,31)/t26-/m0/s1
InChIKeyXMEFHJKZLSCYNZ-SANMLTNESA-N
MW512.65 g/mol
LogP5.49
Rot. Bonds7

About 2-[(2S)-2-[5-[4-[4-(ethylcarbamoylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid

2-[(2S)-2-[5-[4-[4-(ethylcarbamoylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid (PubChem CID 67550537) has the molecular formula C26H28N2O5S2 and a molecular weight of 512.65 g/mol. Its IUPAC name is 2-[(2S)-2-[5-[4-[4-(ethylcarbamoylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-2-[5-[4-[4-(ethylcarbamoylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid
PubChem CID67550537
Molecular FormulaC26H28N2O5S2
Molecular Weight512.65 g/mol
Exact Mass512.14
IUPAC Name2-[(2S)-2-[5-[4-[4-(ethylcarbamoylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid
SMILESCCNC(=O)Nc1ccc(-c2ccc(-c3ccc([C@@]4(CC(=O)O)CCCCS4(=O)=O)s3)cc2)cc1
InChIInChI=1S/C26H28N2O5S2/c1-2-27-25(31)28-21-11-9-19(10-12-21)18-5-7-20(8-6-18)22-13-14-23(34-22)26(17-24(29)30)15-3-4-16-35(26,32)33/h5-14H,2-4,15-17H2,1H3,(H,29,30)(H2,27,28,31)/t26-/m0/s1
InChIKeyXMEFHJKZLSCYNZ-SANMLTNESA-N
XLogP5.49
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[5-[4-[4-(ethylcarbamoylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-2-[5-[4-[4-(ethylcarbamoylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid (CID 67550537) is 2-[(2S)-2-[5-[4-[4-(ethylcarbamoylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-2-[5-[4-[4-(ethylcarbamoylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-2-[5-[4-[4-(ethylcarbamoylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid is CCNC(=O)Nc1ccc(-c2ccc(-c3ccc([C@@]4(CC(=O)O)CCCCS4(=O)=O)s3)cc2)cc1.
What is the InChIKey of 2-[(2S)-2-[5-[4-[4-(ethylcarbamoylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid?
The InChIKey is XMEFHJKZLSCYNZ-SANMLTNESA-N. The full InChI is InChI=1S/C26H28N2O5S2/c1-2-27-25(31)28-21-11-9-19(10-12-21)18-5-7-20(8-6-18)22-13-14-23(34-22)26(17-24(29)30)15-3-4-16-35(26,32)33/h5-14H,2-4,15-17H2,1H3,(H,29,30)(H2,27,28,31)/t26-/m0/s1.
What are the key properties of 2-[(2S)-2-[5-[4-[4-(ethylcarbamoylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid?
2-[(2S)-2-[5-[4-[4-(ethylcarbamoylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid has a molecular weight of 512.65 g/mol, XLogP of 5.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[5-[4-[4-(ethylcarbamoylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid is sourced from PubChem (CID 67550537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).