5-amino-6-(4-methoxybenzoyl)-1-prop-2-enylthieno[2,3-d]pyrimidine-2,4-dione

C17H15N3O4S — CID 2444980

IUPAC5-amino-6-(4-methoxybenzoyl)-1-prop-2-enylthieno[2,3-d]pyrimidine-2,4-dione
SMILESC=CCn1c(=O)[nH]c(=O)c2c(N)c(C(=O)c3ccc(OC)cc3)sc21
InChIInChI=1S/C17H15N3O4S/c1-3-8-20-16-11(15(22)19-17(20)23)12(18)14(25-16)13(21)9-4-6-10(24-2)7-5-9/h3-7H,1,8,18H2,2H3,(H,19,22,23)
InChIKeyBJIVMYVVUXODTD-UHFFFAOYSA-N
MW357.39 g/mol
LogP1.76
Rot. Bonds5

About 5-amino-6-(4-methoxybenzoyl)-1-prop-2-enylthieno[2,3-d]pyrimidine-2,4-dione

5-amino-6-(4-methoxybenzoyl)-1-prop-2-enylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 2444980) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is 5-amino-6-(4-methoxybenzoyl)-1-prop-2-enylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-amino-6-(4-methoxybenzoyl)-1-prop-2-enylthieno[2,3-d]pyrimidine-2,4-dione
PubChem CID2444980
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name5-amino-6-(4-methoxybenzoyl)-1-prop-2-enylthieno[2,3-d]pyrimidine-2,4-dione
SMILESC=CCn1c(=O)[nH]c(=O)c2c(N)c(C(=O)c3ccc(OC)cc3)sc21
InChIInChI=1S/C17H15N3O4S/c1-3-8-20-16-11(15(22)19-17(20)23)12(18)14(25-16)13(21)9-4-6-10(24-2)7-5-9/h3-7H,1,8,18H2,2H3,(H,19,22,23)
InChIKeyBJIVMYVVUXODTD-UHFFFAOYSA-N
XLogP1.76
TPSA107.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-mercapto-6-(3-methoxyphenyl)-3-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 1327115
2-[3-(4-Methoxy-phenyl)-2,4-dioxo-3,4,6,7,8,9-hexahydro-2H,5H-10-thia-1,3-diaza-benzo[a]azulen-1-yl]-acetamide
CID 1850135
5-Amino-1-ethyl-6-(2-methoxybenzoyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 2123091
Ethyl 3-[5-amino-1-(4-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-3-oxopropanoate
CID 2371018
ethyl 3-(4-methoxybenzoyl)-2-[(2-phenylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-6(5H)-carboxylate
CID 2814029
4-amino-N-butyl-5-(4-methoxybenzoyl)-2-(propylamino)thiophene-3-carboxamide
CID 2371469
tert-butyl 2-(acetylamino)-3-(4-methoxybenzoyl)-4,7-dihydrothieno[2,3-c]pyridine-6(5H)-carboxylate
CID 2814704
5-amino-1-benzyl-6-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 16260078
N-[6-acetyl-3-(4-methoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide
CID 44288386
ethyl 3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2,4-dioxo-5-(2-phenylethyl)-1H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 57394872
6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-5-methyl-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 155558036
2-(4-methoxyphenyl)-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one
CID 4387092

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(4-methoxybenzoyl)-1-prop-2-enylthieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-amino-6-(4-methoxybenzoyl)-1-prop-2-enylthieno[2,3-d]pyrimidine-2,4-dione (CID 2444980) is 5-amino-6-(4-methoxybenzoyl)-1-prop-2-enylthieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-amino-6-(4-methoxybenzoyl)-1-prop-2-enylthieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-amino-6-(4-methoxybenzoyl)-1-prop-2-enylthieno[2,3-d]pyrimidine-2,4-dione is C=CCn1c(=O)[nH]c(=O)c2c(N)c(C(=O)c3ccc(OC)cc3)sc21.
What is the InChIKey of 5-amino-6-(4-methoxybenzoyl)-1-prop-2-enylthieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is BJIVMYVVUXODTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-3-8-20-16-11(15(22)19-17(20)23)12(18)14(25-16)13(21)9-4-6-10(24-2)7-5-9/h3-7H,1,8,18H2,2H3,(H,19,22,23).
What are the key properties of 5-amino-6-(4-methoxybenzoyl)-1-prop-2-enylthieno[2,3-d]pyrimidine-2,4-dione?
5-amino-6-(4-methoxybenzoyl)-1-prop-2-enylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 357.39 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(4-methoxybenzoyl)-1-prop-2-enylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 2444980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).