methyl 2-[[2-[(7-oxo-6-prop-2-enyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetyl]amino]benzoate

C22H23N5O4S2 — CID 53206023

IUPACmethyl 2-[[2-[(7-oxo-6-prop-2-enyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetyl]amino]benzoate
SMILESC=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2nc(N3CCCC3)sc2c1=O
InChIInChI=1S/C22H23N5O4S2/c1-3-10-27-19(29)17-18(24-21(33-17)26-11-6-7-12-26)25-22(27)32-13-16(28)23-15-9-5-4-8-14(15)20(30)31-2/h3-5,8-9H,1,6-7,10-13H2,2H3,(H,23,28)
InChIKeyQIEOTJNUUCOCMT-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.16
Rot. Bonds8

About methyl 2-[[2-[(7-oxo-6-prop-2-enyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[(7-oxo-6-prop-2-enyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 53206023) has the molecular formula C22H23N5O4S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is methyl 2-[[2-[(7-oxo-6-prop-2-enyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(7-oxo-6-prop-2-enyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID53206023
Molecular FormulaC22H23N5O4S2
Molecular Weight485.59 g/mol
Exact Mass485.12
IUPAC Namemethyl 2-[[2-[(7-oxo-6-prop-2-enyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetyl]amino]benzoate
SMILESC=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2nc(N3CCCC3)sc2c1=O
InChIInChI=1S/C22H23N5O4S2/c1-3-10-27-19(29)17-18(24-21(33-17)26-11-6-7-12-26)25-22(27)32-13-16(28)23-15-9-5-4-8-14(15)20(30)31-2/h3-5,8-9H,1,6-7,10-13H2,2H3,(H,23,28)
InChIKeyQIEOTJNUUCOCMT-UHFFFAOYSA-N
XLogP3.16
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[[2-[(7-oxo-6-prop-2-enyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(2-chlorophenyl)-2-[(7-oxo-6-prop-2-enyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53206018
N-(5-chloro-2-methylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205963
N-(3-ethylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205992
N-(3-acetylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205973
2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 53205989
methyl 2-[[2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 6491667
N-(3-fluoro-4-methylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205979
N-butan-2-yl-2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53206005
N-cyclohexyl-2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53206000
N-[(4-fluorophenyl)methyl]-2-[(7-oxo-6-prop-2-enyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53206030
N-(furan-2-ylmethyl)-2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53206001
methyl 2-[[2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 17136837

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(7-oxo-6-prop-2-enyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(7-oxo-6-prop-2-enyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetyl]amino]benzoate (CID 53206023) is methyl 2-[[2-[(7-oxo-6-prop-2-enyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(7-oxo-6-prop-2-enyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(7-oxo-6-prop-2-enyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetyl]amino]benzoate is C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2nc(N3CCCC3)sc2c1=O.
What is the InChIKey of methyl 2-[[2-[(7-oxo-6-prop-2-enyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is QIEOTJNUUCOCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S2/c1-3-10-27-19(29)17-18(24-21(33-17)26-11-6-7-12-26)25-22(27)32-13-16(28)23-15-9-5-4-8-14(15)20(30)31-2/h3-5,8-9H,1,6-7,10-13H2,2H3,(H,23,28).
What are the key properties of methyl 2-[[2-[(7-oxo-6-prop-2-enyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[(7-oxo-6-prop-2-enyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 485.59 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(7-oxo-6-prop-2-enyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 53206023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).