7,7-dibromo-3-[(5-bromofuran-2-yl)methyl]-2-propyl-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione

C18H15Br3N2O3S — CID 59854726

IUPAC7,7-dibromo-3-[(5-bromofuran-2-yl)methyl]-2-propyl-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione
SMILESCCCc1nc2sc3c(c2c(=O)n1Cc1ccc(Br)o1)CCC(Br)(Br)C3=O
InChIInChI=1S/C18H15Br3N2O3S/c1-2-3-12-22-16-13(10-6-7-18(20,21)15(24)14(10)27-16)17(25)23(12)8-9-4-5-11(19)26-9/h4-5H,2-3,6-8H2,1H3
InChIKeyWCTBOQVJDRVZNO-UHFFFAOYSA-N
MW579.11 g/mol
LogP5.43
Rot. Bonds4

About 7,7-dibromo-3-[(5-bromofuran-2-yl)methyl]-2-propyl-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione

7,7-dibromo-3-[(5-bromofuran-2-yl)methyl]-2-propyl-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione (PubChem CID 59854726) has the molecular formula C18H15Br3N2O3S and a molecular weight of 579.11 g/mol. Its IUPAC name is 7,7-dibromo-3-[(5-bromofuran-2-yl)methyl]-2-propyl-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione.

Molecular Properties

Compound Name7,7-dibromo-3-[(5-bromofuran-2-yl)methyl]-2-propyl-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione
PubChem CID59854726
Molecular FormulaC18H15Br3N2O3S
Molecular Weight579.11 g/mol
Exact Mass575.84
IUPAC Name7,7-dibromo-3-[(5-bromofuran-2-yl)methyl]-2-propyl-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione
SMILESCCCc1nc2sc3c(c2c(=O)n1Cc1ccc(Br)o1)CCC(Br)(Br)C3=O
InChIInChI=1S/C18H15Br3N2O3S/c1-2-3-12-22-16-13(10-6-7-18(20,21)15(24)14(10)27-16)17(25)23(12)8-9-4-5-11(19)26-9/h4-5H,2-3,6-8H2,1H3
InChIKeyWCTBOQVJDRVZNO-UHFFFAOYSA-N
XLogP5.43
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.11
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,7-dibromo-3-[(5-bromofuran-2-yl)methyl]-2-propyl-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione?
The IUPAC name of 7,7-dibromo-3-[(5-bromofuran-2-yl)methyl]-2-propyl-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione (CID 59854726) is 7,7-dibromo-3-[(5-bromofuran-2-yl)methyl]-2-propyl-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione.
What is the SMILES notation for 7,7-dibromo-3-[(5-bromofuran-2-yl)methyl]-2-propyl-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione?
The canonical SMILES for 7,7-dibromo-3-[(5-bromofuran-2-yl)methyl]-2-propyl-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione is CCCc1nc2sc3c(c2c(=O)n1Cc1ccc(Br)o1)CCC(Br)(Br)C3=O.
What is the InChIKey of 7,7-dibromo-3-[(5-bromofuran-2-yl)methyl]-2-propyl-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione?
The InChIKey is WCTBOQVJDRVZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br3N2O3S/c1-2-3-12-22-16-13(10-6-7-18(20,21)15(24)14(10)27-16)17(25)23(12)8-9-4-5-11(19)26-9/h4-5H,2-3,6-8H2,1H3.
What are the key properties of 7,7-dibromo-3-[(5-bromofuran-2-yl)methyl]-2-propyl-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione?
7,7-dibromo-3-[(5-bromofuran-2-yl)methyl]-2-propyl-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione has a molecular weight of 579.11 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dibromo-3-[(5-bromofuran-2-yl)methyl]-2-propyl-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione is sourced from PubChem (CID 59854726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).