(2S)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate

C17H14BrN2O3S- — CID 2239533

IUPAC(2S)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
SMILESCC[C@@H](C(=O)[O-])n1cnc2sc(C)c(-c3ccc(Br)cc3)c2c1=O
InChIInChI=1S/C17H15BrN2O3S/c1-3-12(17(22)23)20-8-19-15-14(16(20)21)13(9(2)24-15)10-4-6-11(18)7-5-10/h4-8,12H,3H2,1-2H3,(H,22,23)/p-1/t12-/m0/s1
InChIKeyYXUSALHHFJDNEU-LBPRGKRZSA-M
MW406.28 g/mol
LogP2.90
Rot. Bonds4

About (2S)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate

(2S)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate (PubChem CID 2239533) has the molecular formula C17H14BrN2O3S- and a molecular weight of 406.28 g/mol. Its IUPAC name is (2S)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate.

Molecular Properties

Compound Name(2S)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
PubChem CID2239533
Molecular FormulaC17H14BrN2O3S-
Molecular Weight406.28 g/mol
Exact Mass404.99
IUPAC Name(2S)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
SMILESCC[C@@H](C(=O)[O-])n1cnc2sc(C)c(-c3ccc(Br)cc3)c2c1=O
InChIInChI=1S/C17H15BrN2O3S/c1-3-12(17(22)23)20-8-19-15-14(16(20)21)13(9(2)24-15)10-4-6-11(18)7-5-10/h4-8,12H,3H2,1-2H3,(H,22,23)/p-1/t12-/m0/s1
InChIKeyYXUSALHHFJDNEU-LBPRGKRZSA-M
XLogP2.90
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

propyl 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 4625080
(2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 6973349
(2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate
CID 6929836
methyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 5007669
(2S)-2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 6922238
N-(4-bromophenyl)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 44636416
ethyl (2S)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 1092046
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)propanamide
CID 44638176
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 2792733
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
CID 40824481
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 44639243
propan-2-yl (2R)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 1088939

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate?
The IUPAC name of (2S)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate (CID 2239533) is (2S)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate.
What is the SMILES notation for (2S)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate?
The canonical SMILES for (2S)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate is CC[C@@H](C(=O)[O-])n1cnc2sc(C)c(-c3ccc(Br)cc3)c2c1=O.
What is the InChIKey of (2S)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate?
The InChIKey is YXUSALHHFJDNEU-LBPRGKRZSA-M. The full InChI is InChI=1S/C17H15BrN2O3S/c1-3-12(17(22)23)20-8-19-15-14(16(20)21)13(9(2)24-15)10-4-6-11(18)7-5-10/h4-8,12H,3H2,1-2H3,(H,22,23)/p-1/t12-/m0/s1.
What are the key properties of (2S)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate?
(2S)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate has a molecular weight of 406.28 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate is sourced from PubChem (CID 2239533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).