[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] 2-amino-3-methylbutanoate

C28H29ClN4O4S — CID 46871658

IUPAC[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] 2-amino-3-methylbutanoate
SMILESCOc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1N1CCC(OC(=O)C(N)C(C)C)C1
InChIInChI=1S/C28H29ClN4O4S/c1-16(2)25(30)28(35)37-20-10-11-32(14-20)22-9-8-19(12-23(22)36-3)33-15-31-21-13-24(38-26(21)27(33)34)17-4-6-18(29)7-5-17/h4-9,12-13,15-16,20,25H,10-11,14,30H2,1-3H3
InChIKeyLMEXEZAEHUJVGZ-UHFFFAOYSA-N
MW553.08 g/mol
LogP4.88
Rot. Bonds7

About [1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] 2-amino-3-methylbutanoate

[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] 2-amino-3-methylbutanoate (PubChem CID 46871658) has the molecular formula C28H29ClN4O4S and a molecular weight of 553.08 g/mol. Its IUPAC name is [1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] 2-amino-3-methylbutanoate
PubChem CID46871658
Molecular FormulaC28H29ClN4O4S
Molecular Weight553.08 g/mol
Exact Mass552.16
IUPAC Name[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] 2-amino-3-methylbutanoate
SMILESCOc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1N1CCC(OC(=O)C(N)C(C)C)C1
InChIInChI=1S/C28H29ClN4O4S/c1-16(2)25(30)28(35)37-20-10-11-32(14-20)22-9-8-19(12-23(22)36-3)33-15-31-21-13-24(38-26(21)27(33)34)17-4-6-18(29)7-5-17/h4-9,12-13,15-16,20,25H,10-11,14,30H2,1-3H3
InChIKeyLMEXEZAEHUJVGZ-UHFFFAOYSA-N
XLogP4.88
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.08
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-(4-chlorophenyl)-3-[4-(3-hydroxypyrrolidin-1-yl)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 72954268
[(3R)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2-amino-3-methylbutanoate
CID 58423440
[(3R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate
CID 58423561
6-(4-fluorophenyl)-3-(3-methoxy-4-pyrrolidin-1-ylphenyl)thieno[3,2-d]pyrimidin-4-one
CID 58851842
6-(4-chlorophenyl)-3-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 69372914
6-(4-chlorophenyl)-3-[4-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 58980790
(2S,4R)-2-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 69374499
2-(4-chlorophenyl)-6-[3-methoxy-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]thieno[2,3-c]pyridin-7-one
CID 24803742
3-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropanoic acid
CID 71196669
6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 58980830
6-(4-chlorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 58980805
[(3R)-1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl] (2S)-2-amino-3-methylbutanoate
CID 58423525

Frequently Asked Questions

What is the IUPAC name of [1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] 2-amino-3-methylbutanoate?
The IUPAC name of [1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] 2-amino-3-methylbutanoate (CID 46871658) is [1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] 2-amino-3-methylbutanoate.
What is the SMILES notation for [1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] 2-amino-3-methylbutanoate?
The canonical SMILES for [1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] 2-amino-3-methylbutanoate is COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1N1CCC(OC(=O)C(N)C(C)C)C1.
What is the InChIKey of [1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] 2-amino-3-methylbutanoate?
The InChIKey is LMEXEZAEHUJVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O4S/c1-16(2)25(30)28(35)37-20-10-11-32(14-20)22-9-8-19(12-23(22)36-3)33-15-31-21-13-24(38-26(21)27(33)34)17-4-6-18(29)7-5-17/h4-9,12-13,15-16,20,25H,10-11,14,30H2,1-3H3.
What are the key properties of [1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] 2-amino-3-methylbutanoate?
[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] 2-amino-3-methylbutanoate has a molecular weight of 553.08 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] 2-amino-3-methylbutanoate is sourced from PubChem (CID 46871658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).