methyl (3S,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate

C20H19N3O5S — CID 99787828

IUPACmethyl (3S,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)Cn2c(=O)[nH]c3ccccc3c2=O)C[C@H]1c1ccsc1
InChIInChI=1S/C20H19N3O5S/c1-28-19(26)15-9-22(8-14(15)12-6-7-29-11-12)17(24)10-23-18(25)13-4-2-3-5-16(13)21-20(23)27/h2-7,11,14-15H,8-10H2,1H3,(H,21,27)/t14-,15+/m0/s1
InChIKeyRFRGQJYVNNQJMZ-LSDHHAIUSA-N
MW413.46 g/mol
LogP1.17
Rot. Bonds4

About methyl (3S,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate

methyl (3S,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate (PubChem CID 99787828) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is methyl (3S,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate
PubChem CID99787828
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Namemethyl (3S,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)Cn2c(=O)[nH]c3ccccc3c2=O)C[C@H]1c1ccsc1
InChIInChI=1S/C20H19N3O5S/c1-28-19(26)15-9-22(8-14(15)12-6-7-29-11-12)17(24)10-23-18(25)13-4-2-3-5-16(13)21-20(23)27/h2-7,11,14-15H,8-10H2,1H3,(H,21,27)/t14-,15+/m0/s1
InChIKeyRFRGQJYVNNQJMZ-LSDHHAIUSA-N
XLogP1.17
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (3S,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate with MolForge

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Related Compounds

3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione;hydrochloride
CID 120749625
methyl (3S,4S)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate
CID 99787777
methyl (3S,4R)-1-[3-(4-ethoxyphenyl)propanoyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate
CID 99787774
3-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione
CID 56802473
N-(2-amino-2-methylpropyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)acetamide;hydrochloride
CID 119629138
3-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione
CID 120809231
2-[4-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]piperazin-1-yl]-N-propylacetamide
CID 55669099
3-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione
CID 119663753
3-[2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione
CID 35995168
3-[2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione
CID 96534375
3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione
CID 119651055
3-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1H-quinazoline-2,4-dione
CID 55667003

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate (CID 99787828) is methyl (3S,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate is COC(=O)[C@@H]1CN(C(=O)Cn2c(=O)[nH]c3ccccc3c2=O)C[C@H]1c1ccsc1.
What is the InChIKey of methyl (3S,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate?
The InChIKey is RFRGQJYVNNQJMZ-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-28-19(26)15-9-22(8-14(15)12-6-7-29-11-12)17(24)10-23-18(25)13-4-2-3-5-16(13)21-20(23)27/h2-7,11,14-15H,8-10H2,1H3,(H,21,27)/t14-,15+/m0/s1.
What are the key properties of methyl (3S,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate?
methyl (3S,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate has a molecular weight of 413.46 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 99787828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).