ethyl 2-amino-4-(1,3-benzodioxole-5-carboximidoyl)thieno[2,3-d]pyrimidine-6-carboxylate

C17H14N4O4S — CID 143266998

IUPACethyl 2-amino-4-(1,3-benzodioxole-5-carboximidoyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILES[H]/N=C(\c1ccc2c(c1)OCO2)c1nc(N)nc2sc(C(=O)OCC)cc12
InChIInChI=1S/C17H14N4O4S/c1-2-23-16(22)12-6-9-14(20-17(19)21-15(9)26-12)13(18)8-3-4-10-11(5-8)25-7-24-10/h3-6,18H,2,7H2,1H3,(H2,19,20,21)/b18-13+
InChIKeyVRVGHRMXHOWNNP-QGOAFFKASA-N
MW370.39 g/mol
LogP2.60
Rot. Bonds4

About ethyl 2-amino-4-(1,3-benzodioxole-5-carboximidoyl)thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-amino-4-(1,3-benzodioxole-5-carboximidoyl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 143266998) has the molecular formula C17H14N4O4S and a molecular weight of 370.39 g/mol. Its IUPAC name is ethyl 2-amino-4-(1,3-benzodioxole-5-carboximidoyl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(1,3-benzodioxole-5-carboximidoyl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID143266998
Molecular FormulaC17H14N4O4S
Molecular Weight370.39 g/mol
Exact Mass370.07
IUPAC Nameethyl 2-amino-4-(1,3-benzodioxole-5-carboximidoyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILES[H]/N=C(\c1ccc2c(c1)OCO2)c1nc(N)nc2sc(C(=O)OCC)cc12
InChIInChI=1S/C17H14N4O4S/c1-2-23-16(22)12-6-9-14(20-17(19)21-15(9)26-12)13(18)8-3-4-10-11(5-8)25-7-24-10/h3-6,18H,2,7H2,1H3,(H2,19,20,21)/b18-13+
InChIKeyVRVGHRMXHOWNNP-QGOAFFKASA-N
XLogP2.60
TPSA120.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(1,3-benzodioxole-5-carboximidoyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 88961492
ethyl 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 91480217
2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-methoxycarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 11603685
ethyl 2-amino-4-(3-chlorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 59519335
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-N-(2-methoxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 11555319
2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 11606151
ethyl 2-amino-4-(3-chlorophenyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 11232887
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7837869
ethyl 5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazole-4-carboxylate
CID 59446803
ethyl 2-amino-4-[(E)-3,3-dimethylbut-1-enyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 59519265
ethyl 2-amino-4-(2-phenylethenyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 68595341

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(1,3-benzodioxole-5-carboximidoyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-amino-4-(1,3-benzodioxole-5-carboximidoyl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 143266998) is ethyl 2-amino-4-(1,3-benzodioxole-5-carboximidoyl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(1,3-benzodioxole-5-carboximidoyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(1,3-benzodioxole-5-carboximidoyl)thieno[2,3-d]pyrimidine-6-carboxylate is [H]/N=C(\c1ccc2c(c1)OCO2)c1nc(N)nc2sc(C(=O)OCC)cc12.
What is the InChIKey of ethyl 2-amino-4-(1,3-benzodioxole-5-carboximidoyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is VRVGHRMXHOWNNP-QGOAFFKASA-N. The full InChI is InChI=1S/C17H14N4O4S/c1-2-23-16(22)12-6-9-14(20-17(19)21-15(9)26-12)13(18)8-3-4-10-11(5-8)25-7-24-10/h3-6,18H,2,7H2,1H3,(H2,19,20,21)/b18-13+.
What are the key properties of ethyl 2-amino-4-(1,3-benzodioxole-5-carboximidoyl)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-amino-4-(1,3-benzodioxole-5-carboximidoyl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 370.39 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(1,3-benzodioxole-5-carboximidoyl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 143266998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).