2-(7-iodo-2,5-dioxo-3-thiophen-3-yl-1,3-dihydro-1,4-benzodiazepin-4-yl)-2-phenylacetic acid

C21H15IN2O4S — CID 22046863

IUPAC2-(7-iodo-2,5-dioxo-3-thiophen-3-yl-1,3-dihydro-1,4-benzodiazepin-4-yl)-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)N1C(=O)c2cc(I)ccc2NC(=O)C1c1ccsc1
InChIInChI=1S/C21H15IN2O4S/c22-14-6-7-16-15(10-14)20(26)24(17(19(25)23-16)13-8-9-29-11-13)18(21(27)28)12-4-2-1-3-5-12/h1-11,17-18H,(H,23,25)(H,27,28)
InChIKeyQHKYYVQIJQYTGQ-UHFFFAOYSA-N
MW518.33 g/mol
LogP4.31
Rot. Bonds4

About 2-(7-iodo-2,5-dioxo-3-thiophen-3-yl-1,3-dihydro-1,4-benzodiazepin-4-yl)-2-phenylacetic acid

2-(7-iodo-2,5-dioxo-3-thiophen-3-yl-1,3-dihydro-1,4-benzodiazepin-4-yl)-2-phenylacetic acid (PubChem CID 22046863) has the molecular formula C21H15IN2O4S and a molecular weight of 518.33 g/mol. Its IUPAC name is 2-(7-iodo-2,5-dioxo-3-thiophen-3-yl-1,3-dihydro-1,4-benzodiazepin-4-yl)-2-phenylacetic acid.

Molecular Properties

Compound Name2-(7-iodo-2,5-dioxo-3-thiophen-3-yl-1,3-dihydro-1,4-benzodiazepin-4-yl)-2-phenylacetic acid
PubChem CID22046863
Molecular FormulaC21H15IN2O4S
Molecular Weight518.33 g/mol
Exact Mass517.98
IUPAC Name2-(7-iodo-2,5-dioxo-3-thiophen-3-yl-1,3-dihydro-1,4-benzodiazepin-4-yl)-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)N1C(=O)c2cc(I)ccc2NC(=O)C1c1ccsc1
InChIInChI=1S/C21H15IN2O4S/c22-14-6-7-16-15(10-14)20(26)24(17(19(25)23-16)13-8-9-29-11-13)18(21(27)28)12-4-2-1-3-5-12/h1-11,17-18H,(H,23,25)(H,27,28)
InChIKeyQHKYYVQIJQYTGQ-UHFFFAOYSA-N
XLogP4.31
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.33
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(7-iodo-2,5-dioxo-3-thiophen-3-yl-1,3-dihydro-1,4-benzodiazepin-4-yl)-2-phenylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(7-iodo-2,5-dioxo-3-thiophen-3-yl-1,3-dihydro-1,4-benzodiazepin-4-yl)-2-phenylacetic acid?
The IUPAC name of 2-(7-iodo-2,5-dioxo-3-thiophen-3-yl-1,3-dihydro-1,4-benzodiazepin-4-yl)-2-phenylacetic acid (CID 22046863) is 2-(7-iodo-2,5-dioxo-3-thiophen-3-yl-1,3-dihydro-1,4-benzodiazepin-4-yl)-2-phenylacetic acid.
What is the SMILES notation for 2-(7-iodo-2,5-dioxo-3-thiophen-3-yl-1,3-dihydro-1,4-benzodiazepin-4-yl)-2-phenylacetic acid?
The canonical SMILES for 2-(7-iodo-2,5-dioxo-3-thiophen-3-yl-1,3-dihydro-1,4-benzodiazepin-4-yl)-2-phenylacetic acid is O=C(O)C(c1ccccc1)N1C(=O)c2cc(I)ccc2NC(=O)C1c1ccsc1.
What is the InChIKey of 2-(7-iodo-2,5-dioxo-3-thiophen-3-yl-1,3-dihydro-1,4-benzodiazepin-4-yl)-2-phenylacetic acid?
The InChIKey is QHKYYVQIJQYTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15IN2O4S/c22-14-6-7-16-15(10-14)20(26)24(17(19(25)23-16)13-8-9-29-11-13)18(21(27)28)12-4-2-1-3-5-12/h1-11,17-18H,(H,23,25)(H,27,28).
What are the key properties of 2-(7-iodo-2,5-dioxo-3-thiophen-3-yl-1,3-dihydro-1,4-benzodiazepin-4-yl)-2-phenylacetic acid?
2-(7-iodo-2,5-dioxo-3-thiophen-3-yl-1,3-dihydro-1,4-benzodiazepin-4-yl)-2-phenylacetic acid has a molecular weight of 518.33 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-iodo-2,5-dioxo-3-thiophen-3-yl-1,3-dihydro-1,4-benzodiazepin-4-yl)-2-phenylacetic acid is sourced from PubChem (CID 22046863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).