[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate

C18H16BrN3O4S — CID 46695665

IUPAC[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
SMILESCc1cc(NC(=O)COC(=O)CCn2cnc3sccc3c2=O)ccc1Br
InChIInChI=1S/C18H16BrN3O4S/c1-11-8-12(2-3-14(11)19)21-15(23)9-26-16(24)4-6-22-10-20-17-13(18(22)25)5-7-27-17/h2-3,5,7-8,10H,4,6,9H2,1H3,(H,21,23)
InChIKeyGJRXCZUFVJGFTH-UHFFFAOYSA-N
MW450.31 g/mol
LogP3.10
Rot. Bonds6

About [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate (PubChem CID 46695665) has the molecular formula C18H16BrN3O4S and a molecular weight of 450.31 g/mol. Its IUPAC name is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate.

Molecular Properties

Compound Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
PubChem CID46695665
Molecular FormulaC18H16BrN3O4S
Molecular Weight450.31 g/mol
Exact Mass449.00
IUPAC Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
SMILESCc1cc(NC(=O)COC(=O)CCn2cnc3sccc3c2=O)ccc1Br
InChIInChI=1S/C18H16BrN3O4S/c1-11-8-12(2-3-14(11)19)21-15(23)9-26-16(24)4-6-22-10-20-17-13(18(22)25)5-7-27-17/h2-3,5,7-8,10H,4,6,9H2,1H3,(H,21,23)
InChIKeyGJRXCZUFVJGFTH-UHFFFAOYSA-N
XLogP3.10
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.31
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 46695638
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 46695768
[2-oxo-2-(2-phenylanilino)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 46508156
N-(4-bromo-3-methylphenyl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 2974265
N-[4-(4-bromophenoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 24594960
3-methyl-N-[4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide
CID 33030651
(4-bromophenyl) 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 24592470
N-(3,5-dimethylphenyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 18083656
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 17425297
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2,4,6-trimethyl-3-pyridinyl)propanamide
CID 78859797
N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 29493828
(2-anilino-2-oxoethyl) 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate
CID 33486113

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate (CID 46695665) is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate.
What is the SMILES notation for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The canonical SMILES for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate is Cc1cc(NC(=O)COC(=O)CCn2cnc3sccc3c2=O)ccc1Br.
What is the InChIKey of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The InChIKey is GJRXCZUFVJGFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O4S/c1-11-8-12(2-3-14(11)19)21-15(23)9-26-16(24)4-6-22-10-20-17-13(18(22)25)5-7-27-17/h2-3,5,7-8,10H,4,6,9H2,1H3,(H,21,23).
What are the key properties of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate has a molecular weight of 450.31 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate is sourced from PubChem (CID 46695665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).