2-(7-bromo-4,8-dioxo-2-thiophen-2-yl-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl thiophene-2-carboxylate

C21H15BrN2O4S3 — CID 59854694

IUPAC2-(7-bromo-4,8-dioxo-2-thiophen-2-yl-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl thiophene-2-carboxylate
SMILESO=C(OCCn1c(-c2cccs2)nc2sc3c(c2c1=O)CCC(Br)C3=O)c1cccs1
InChIInChI=1S/C21H15BrN2O4S3/c22-12-6-5-11-15-19(31-17(11)16(12)25)23-18(13-3-1-9-29-13)24(20(15)26)7-8-28-21(27)14-4-2-10-30-14/h1-4,9-10,12H,5-8H2
InChIKeyMPPUSFBKYXVSHS-UHFFFAOYSA-N
MW535.47 g/mol
LogP5.00
Rot. Bonds5

About 2-(7-bromo-4,8-dioxo-2-thiophen-2-yl-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl thiophene-2-carboxylate

2-(7-bromo-4,8-dioxo-2-thiophen-2-yl-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl thiophene-2-carboxylate (PubChem CID 59854694) has the molecular formula C21H15BrN2O4S3 and a molecular weight of 535.47 g/mol. Its IUPAC name is 2-(7-bromo-4,8-dioxo-2-thiophen-2-yl-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl thiophene-2-carboxylate.

Molecular Properties

Compound Name2-(7-bromo-4,8-dioxo-2-thiophen-2-yl-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl thiophene-2-carboxylate
PubChem CID59854694
Molecular FormulaC21H15BrN2O4S3
Molecular Weight535.47 g/mol
Exact Mass533.94
IUPAC Name2-(7-bromo-4,8-dioxo-2-thiophen-2-yl-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl thiophene-2-carboxylate
SMILESO=C(OCCn1c(-c2cccs2)nc2sc3c(c2c1=O)CCC(Br)C3=O)c1cccs1
InChIInChI=1S/C21H15BrN2O4S3/c22-12-6-5-11-15-19(31-17(11)16(12)25)23-18(13-3-1-9-29-13)24(20(15)26)7-8-28-21(27)14-4-2-10-30-14/h1-4,9-10,12H,5-8H2
InChIKeyMPPUSFBKYXVSHS-UHFFFAOYSA-N
XLogP5.00
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.47
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(7-bromo-4,8-dioxo-2-thiophen-2-yl-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-4,8-dioxo-2-thiophen-2-yl-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl thiophene-2-carboxylate?
The IUPAC name of 2-(7-bromo-4,8-dioxo-2-thiophen-2-yl-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl thiophene-2-carboxylate (CID 59854694) is 2-(7-bromo-4,8-dioxo-2-thiophen-2-yl-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl thiophene-2-carboxylate.
What is the SMILES notation for 2-(7-bromo-4,8-dioxo-2-thiophen-2-yl-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl thiophene-2-carboxylate?
The canonical SMILES for 2-(7-bromo-4,8-dioxo-2-thiophen-2-yl-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl thiophene-2-carboxylate is O=C(OCCn1c(-c2cccs2)nc2sc3c(c2c1=O)CCC(Br)C3=O)c1cccs1.
What is the InChIKey of 2-(7-bromo-4,8-dioxo-2-thiophen-2-yl-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl thiophene-2-carboxylate?
The InChIKey is MPPUSFBKYXVSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O4S3/c22-12-6-5-11-15-19(31-17(11)16(12)25)23-18(13-3-1-9-29-13)24(20(15)26)7-8-28-21(27)14-4-2-10-30-14/h1-4,9-10,12H,5-8H2.
What are the key properties of 2-(7-bromo-4,8-dioxo-2-thiophen-2-yl-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl thiophene-2-carboxylate?
2-(7-bromo-4,8-dioxo-2-thiophen-2-yl-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl thiophene-2-carboxylate has a molecular weight of 535.47 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-4,8-dioxo-2-thiophen-2-yl-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl thiophene-2-carboxylate is sourced from PubChem (CID 59854694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).