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

C22H25N5O4S2 — CID 53205904

IUPACmethyl 4-[[2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetyl]amino]benzoate
SMILESC=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2nc(N(CC)CC)sc2c1=O
InChIInChI=1S/C22H25N5O4S2/c1-5-12-27-19(29)17-18(24-21(33-17)26(6-2)7-3)25-22(27)32-13-16(28)23-15-10-8-14(9-11-15)20(30)31-4/h5,8-11H,1,6-7,12-13H2,2-4H3,(H,23,28)
InChIKeyILBBALPCMCHQBC-UHFFFAOYSA-N
MW487.61 g/mol
LogP3.40
Rot. Bonds10

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

methyl 4-[[2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 53205904) has the molecular formula C22H25N5O4S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is methyl 4-[[2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID53205904
Molecular FormulaC22H25N5O4S2
Molecular Weight487.61 g/mol
Exact Mass487.13
IUPAC Namemethyl 4-[[2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetyl]amino]benzoate
SMILESC=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2nc(N(CC)CC)sc2c1=O
InChIInChI=1S/C22H25N5O4S2/c1-5-12-27-19(29)17-18(24-21(33-17)26(6-2)7-3)25-22(27)32-13-16(28)23-15-10-8-14(9-11-15)20(30)31-4/h5,8-11H,1,6-7,12-13H2,2-4H3,(H,23,28)
InChIKeyILBBALPCMCHQBC-UHFFFAOYSA-N
XLogP3.40
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 53205930
2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 53205898
2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 53205933
N-[4-(diethylamino)phenyl]-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 6491665
methyl 4-[[2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 2404295
N-[4-(diethylamino)phenyl]-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4306519
methyl 4-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 979043
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
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
ethyl 4-[[2-[[5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2946750
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetyl]amino]benzoate (CID 53205904) is methyl 4-[[2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetyl]amino]benzoate is C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2nc(N(CC)CC)sc2c1=O.
What is the InChIKey of methyl 4-[[2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is ILBBALPCMCHQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S2/c1-5-12-27-19(29)17-18(24-21(33-17)26(6-2)7-3)25-22(27)32-13-16(28)23-15-10-8-14(9-11-15)20(30)31-4/h5,8-11H,1,6-7,12-13H2,2-4H3,(H,23,28).
What are the key properties of methyl 4-[[2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 487.61 g/mol, XLogP of 3.40, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 53205904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).