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

C16H12BrN2O3S- — CID 6973349

IUPAC(2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
SMILESCC[C@@H](C(=O)[O-])n1cnc2scc(-c3ccc(Br)cc3)c2c1=O
InChIInChI=1S/C16H13BrN2O3S/c1-2-12(16(21)22)19-8-18-14-13(15(19)20)11(7-23-14)9-3-5-10(17)6-4-9/h3-8,12H,2H2,1H3,(H,21,22)/p-1/t12-/m0/s1
InChIKeyBOBGQKSEGBUYTO-LBPRGKRZSA-M
MW392.25 g/mol
LogP2.59
Rot. Bonds4

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

(2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate (PubChem CID 6973349) has the molecular formula C16H12BrN2O3S- and a molecular weight of 392.25 g/mol. Its IUPAC name is (2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate.

Molecular Properties

Compound Name(2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
PubChem CID6973349
Molecular FormulaC16H12BrN2O3S-
Molecular Weight392.25 g/mol
Exact Mass390.98
IUPAC Name(2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
SMILESCC[C@@H](C(=O)[O-])n1cnc2scc(-c3ccc(Br)cc3)c2c1=O
InChIInChI=1S/C16H13BrN2O3S/c1-2-12(16(21)22)19-8-18-14-13(15(19)20)11(7-23-14)9-3-5-10(17)6-4-9/h3-8,12H,2H2,1H3,(H,21,22)/p-1/t12-/m0/s1
InChIKeyBOBGQKSEGBUYTO-LBPRGKRZSA-M
XLogP2.59
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate with MolForge

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Related Compounds

(2S)-2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 6922238
(2S)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 2239533
(2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 1191475
propyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 4991600
2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,6-diethylphenyl)propanamide
CID 44639428
ethyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate
CID 731327
propyl 2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]butanoate
CID 44636187
2-methylpropyl 2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 5191758
methyl (2R)-2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]butanoate
CID 7674415
(2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate
CID 6929836
methyl (2S)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 1167220
methyl (2R)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 1167222

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate?
The IUPAC name of (2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate (CID 6973349) is (2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate.
What is the SMILES notation for (2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate?
The canonical SMILES for (2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate is CC[C@@H](C(=O)[O-])n1cnc2scc(-c3ccc(Br)cc3)c2c1=O.
What is the InChIKey of (2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate?
The InChIKey is BOBGQKSEGBUYTO-LBPRGKRZSA-M. The full InChI is InChI=1S/C16H13BrN2O3S/c1-2-12(16(21)22)19-8-18-14-13(15(19)20)11(7-23-14)9-3-5-10(17)6-4-9/h3-8,12H,2H2,1H3,(H,21,22)/p-1/t12-/m0/s1.
What are the key properties of (2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate?
(2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate has a molecular weight of 392.25 g/mol, XLogP of 2.59, 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)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate is sourced from PubChem (CID 6973349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).