6-iodo-2-sulfanylidene-3-(thiophene-2-carbonyl)-1H-quinazolin-4-one

C13H7IN2O2S2 — CID 4771499

IUPAC6-iodo-2-sulfanylidene-3-(thiophene-2-carbonyl)-1H-quinazolin-4-one
SMILESO=C(c1cccs1)n1c(=S)[nH]c2ccc(I)cc2c1=O
InChIInChI=1S/C13H7IN2O2S2/c14-7-3-4-9-8(6-7)11(17)16(13(19)15-9)12(18)10-2-1-5-20-10/h1-6H,(H,15,19)
InChIKeyUJYAKYBVMJUGSA-UHFFFAOYSA-N
MW414.25 g/mol
LogP3.41
Rot. Bonds1

About 6-iodo-2-sulfanylidene-3-(thiophene-2-carbonyl)-1H-quinazolin-4-one

6-iodo-2-sulfanylidene-3-(thiophene-2-carbonyl)-1H-quinazolin-4-one (PubChem CID 4771499) has the molecular formula C13H7IN2O2S2 and a molecular weight of 414.25 g/mol. Its IUPAC name is 6-iodo-2-sulfanylidene-3-(thiophene-2-carbonyl)-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-iodo-2-sulfanylidene-3-(thiophene-2-carbonyl)-1H-quinazolin-4-one
PubChem CID4771499
Molecular FormulaC13H7IN2O2S2
Molecular Weight414.25 g/mol
Exact Mass413.90
IUPAC Name6-iodo-2-sulfanylidene-3-(thiophene-2-carbonyl)-1H-quinazolin-4-one
SMILESO=C(c1cccs1)n1c(=S)[nH]c2ccc(I)cc2c1=O
InChIInChI=1S/C13H7IN2O2S2/c14-7-3-4-9-8(6-7)11(17)16(13(19)15-9)12(18)10-2-1-5-20-10/h1-6H,(H,15,19)
InChIKeyUJYAKYBVMJUGSA-UHFFFAOYSA-N
XLogP3.41
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.25
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-2-sulfanylidene-3-(thiophene-2-carbonyl)-1H-quinazolin-4-one?
The IUPAC name of 6-iodo-2-sulfanylidene-3-(thiophene-2-carbonyl)-1H-quinazolin-4-one (CID 4771499) is 6-iodo-2-sulfanylidene-3-(thiophene-2-carbonyl)-1H-quinazolin-4-one.
What is the SMILES notation for 6-iodo-2-sulfanylidene-3-(thiophene-2-carbonyl)-1H-quinazolin-4-one?
The canonical SMILES for 6-iodo-2-sulfanylidene-3-(thiophene-2-carbonyl)-1H-quinazolin-4-one is O=C(c1cccs1)n1c(=S)[nH]c2ccc(I)cc2c1=O.
What is the InChIKey of 6-iodo-2-sulfanylidene-3-(thiophene-2-carbonyl)-1H-quinazolin-4-one?
The InChIKey is UJYAKYBVMJUGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7IN2O2S2/c14-7-3-4-9-8(6-7)11(17)16(13(19)15-9)12(18)10-2-1-5-20-10/h1-6H,(H,15,19).
What are the key properties of 6-iodo-2-sulfanylidene-3-(thiophene-2-carbonyl)-1H-quinazolin-4-one?
6-iodo-2-sulfanylidene-3-(thiophene-2-carbonyl)-1H-quinazolin-4-one has a molecular weight of 414.25 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-2-sulfanylidene-3-(thiophene-2-carbonyl)-1H-quinazolin-4-one is sourced from PubChem (CID 4771499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).