methyl 2-[[2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate

C20H19N3O4S2 — CID 6491667

IUPACmethyl 2-[[2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESC=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2sc(C)cc2c1=O
InChIInChI=1S/C20H19N3O4S2/c1-4-9-23-18(25)14-10-12(2)29-17(14)22-20(23)28-11-16(24)21-15-8-6-5-7-13(15)19(26)27-3/h4-8,10H,1,9,11H2,2-3H3,(H,21,24)
InChIKeyVEOLVVSSVXNKTH-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.47
Rot. Bonds7

About methyl 2-[[2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate

methyl 2-[[2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 6491667) has the molecular formula C20H19N3O4S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is methyl 2-[[2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID6491667
Molecular FormulaC20H19N3O4S2
Molecular Weight429.52 g/mol
Exact Mass429.08
IUPAC Namemethyl 2-[[2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESC=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2sc(C)cc2c1=O
InChIInChI=1S/C20H19N3O4S2/c1-4-9-23-18(25)14-10-12(2)29-17(14)22-20(23)28-11-16(24)21-15-8-6-5-7-13(15)19(26)27-3/h4-8,10H,1,9,11H2,2-3H3,(H,21,24)
InChIKeyVEOLVVSSVXNKTH-UHFFFAOYSA-N
XLogP3.47
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(diethylamino)phenyl]-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 6491665
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-(2-acetylphenyl)-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 29243747
methyl 2-[[2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 17136837
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 1076148
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 3383063
N-(2,5-difluorophenyl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 55320152
2-(3-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-prop-2-enylacetamide
CID 19615160
methyl 2-[[2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126352943
N-(2-fluorophenyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 6488765
N-(2-benzylphenyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2086034
N-(2-methylphenyl)-2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 38836190

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate (CID 6491667) is methyl 2-[[2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate is C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2sc(C)cc2c1=O.
What is the InChIKey of methyl 2-[[2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is VEOLVVSSVXNKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S2/c1-4-9-23-18(25)14-10-12(2)29-17(14)22-20(23)28-11-16(24)21-15-8-6-5-7-13(15)19(26)27-3/h4-8,10H,1,9,11H2,2-3H3,(H,21,24).
What are the key properties of methyl 2-[[2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
methyl 2-[[2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 429.52 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 6491667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).