5-amino-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C16H8Cl2N4O2S2 — CID 3407264

IUPAC5-amino-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILESNc1c(C=C2C=C(Cl)C(=O)C(Cl)=C2)c(=O)nc2sc(-c3cccs3)nn12
InChIInChI=1S/C16H8Cl2N4O2S2/c17-9-5-7(6-10(18)12(9)23)4-8-13(19)22-16(20-14(8)24)26-15(21-22)11-2-1-3-25-11/h1-6H,19H2
InChIKeyMMVCZAIOTXEPGC-UHFFFAOYSA-N
MW423.31 g/mol
LogP3.67
Rot. Bonds2

About 5-amino-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

5-amino-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3407264) has the molecular formula C16H8Cl2N4O2S2 and a molecular weight of 423.31 g/mol. Its IUPAC name is 5-amino-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-amino-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID3407264
Molecular FormulaC16H8Cl2N4O2S2
Molecular Weight423.31 g/mol
Exact Mass421.95
IUPAC Name5-amino-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILESNc1c(C=C2C=C(Cl)C(=O)C(Cl)=C2)c(=O)nc2sc(-c3cccs3)nn12
InChIInChI=1S/C16H8Cl2N4O2S2/c17-9-5-7(6-10(18)12(9)23)4-8-13(19)22-16(20-14(8)24)26-15(21-22)11-2-1-3-25-11/h1-6H,19H2
InChIKeyMMVCZAIOTXEPGC-UHFFFAOYSA-N
XLogP3.67
TPSA90.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'ene_quin_methide(10)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 5-amino-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3407264) is 5-amino-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 5-amino-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 5-amino-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is Nc1c(C=C2C=C(Cl)C(=O)C(Cl)=C2)c(=O)nc2sc(-c3cccs3)nn12.
What is the InChIKey of 5-amino-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is MMVCZAIOTXEPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2N4O2S2/c17-9-5-7(6-10(18)12(9)23)4-8-13(19)22-16(20-14(8)24)26-15(21-22)11-2-1-3-25-11/h1-6H,19H2.
What are the key properties of 5-amino-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
5-amino-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 423.31 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3407264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).