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

C23H23NO4S2 — CID 69911974

IUPAC2-[(2S)-2-[5-[4-(4-aminophenyl)phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid
SMILESC1CCS(=O)(=O)[C@@](C1)(CC(=O)O)C2=CC=C(S2)C3=CC=C(C=C3)C4=CC=C(C=C4)N
InChIInChI=1S/C23H23NO4S2/c24-19-9-7-17(8-10-19)16-3-5-18(6-4-16)20-11-12-21(29-20)23(15-22(25)26)13-1-2-14-30(23,27)28/h3-12H,1-2,13-15,24H2,(H,25,26)/t23-/m0/s1
InChIKeyVQDVXZKEMIBIAQ-QHCPKHFHSA-N
MW441.60 g/mol
LogP3.60
Rot. Bonds5

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

2-[(2S)-2-[5-[4-(4-aminophenyl)phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid (PubChem CID 69911974) has the molecular formula C23H23NO4S2 and a molecular weight of 441.60 g/mol. Its IUPAC name is 2-[(2S)-2-[5-[4-(4-aminophenyl)phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-2-[5-[4-(4-aminophenyl)phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid
PubChem CID69911974
Molecular FormulaC23H23NO4S2
Molecular Weight441.60 g/mol
Exact Mass441.11
IUPAC Name2-[(2S)-2-[5-[4-(4-aminophenyl)phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid
SMILESC1CCS(=O)(=O)[C@@](C1)(CC(=O)O)C2=CC=C(S2)C3=CC=C(C=C3)C4=CC=C(C=C4)N
InChIInChI=1S/C23H23NO4S2/c24-19-9-7-17(8-10-19)16-3-5-18(6-4-16)20-11-12-21(29-20)23(15-22(25)26)13-1-2-14-30(23,27)28/h3-12H,1-2,13-15,24H2,(H,25,26)/t23-/m0/s1
InChIKeyVQDVXZKEMIBIAQ-QHCPKHFHSA-N
XLogP3.60
TPSA134.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity705

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[5-[4-(4-aminophenyl)phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-2-[5-[4-(4-aminophenyl)phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid (CID 69911974) is 2-[(2S)-2-[5-[4-(4-aminophenyl)phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-2-[5-[4-(4-aminophenyl)phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-2-[5-[4-(4-aminophenyl)phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid is C1CCS(=O)(=O)[C@@](C1)(CC(=O)O)C2=CC=C(S2)C3=CC=C(C=C3)C4=CC=C(C=C4)N.
What is the InChIKey of 2-[(2S)-2-[5-[4-(4-aminophenyl)phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid?
The InChIKey is VQDVXZKEMIBIAQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H23NO4S2/c24-19-9-7-17(8-10-19)16-3-5-18(6-4-16)20-11-12-21(29-20)23(15-22(25)26)13-1-2-14-30(23,27)28/h3-12H,1-2,13-15,24H2,(H,25,26)/t23-/m0/s1.
What are the key properties of 2-[(2S)-2-[5-[4-(4-aminophenyl)phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid?
2-[(2S)-2-[5-[4-(4-aminophenyl)phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid has a molecular weight of 441.60 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[5-[4-(4-aminophenyl)phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid is sourced from PubChem (CID 69911974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).