2-amino-4-(1,3-benzodioxole-5-carboximidoyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide

C17H15N5O3S — CID 88961492

IUPAC2-amino-4-(1,3-benzodioxole-5-carboximidoyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILES[H]/N=C(\c1ccc2c(c1)OCO2)c1nc(N)nc2sc(C(=O)NCC)cc12
InChIInChI=1S/C17H15N5O3S/c1-2-20-15(23)12-6-9-14(21-17(19)22-16(9)26-12)13(18)8-3-4-10-11(5-8)25-7-24-10/h3-6,18H,2,7H2,1H3,(H,20,23)(H2,19,21,22)/b18-13+
InChIKeyZEWMGOOGJCSVDP-QGOAFFKASA-N
MW369.41 g/mol
LogP2.17
Rot. Bonds4

About 2-amino-4-(1,3-benzodioxole-5-carboximidoyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide

2-amino-4-(1,3-benzodioxole-5-carboximidoyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 88961492) has the molecular formula C17H15N5O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is 2-amino-4-(1,3-benzodioxole-5-carboximidoyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-amino-4-(1,3-benzodioxole-5-carboximidoyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID88961492
Molecular FormulaC17H15N5O3S
Molecular Weight369.41 g/mol
Exact Mass369.09
IUPAC Name2-amino-4-(1,3-benzodioxole-5-carboximidoyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILES[H]/N=C(\c1ccc2c(c1)OCO2)c1nc(N)nc2sc(C(=O)NCC)cc12
InChIInChI=1S/C17H15N5O3S/c1-2-20-15(23)12-6-9-14(21-17(19)22-16(9)26-12)13(18)8-3-4-10-11(5-8)25-7-24-10/h3-6,18H,2,7H2,1H3,(H,20,23)(H2,19,21,22)/b18-13+
InChIKeyZEWMGOOGJCSVDP-QGOAFFKASA-N
XLogP2.17
TPSA123.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-4-(1,3-benzodioxole-5-carboximidoyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 143266998
2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-methoxycarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 11603685
2-amino-N-ethyl-4-(pyridine-2-carboximidoyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 147840934
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
2-amino-4-[C-(1,3-benzodioxol-5-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 73039320
2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 90791123
2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 91443210
2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 118587713
2-amino-N-ethyl-4-[(Z)-N-methoxy-C-thiophen-2-ylcarbonimidoyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 143267005
2-(1,3-benzodioxol-5-yl)-N-[2-(ethylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 119506283
N-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 18145771

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,3-benzodioxole-5-carboximidoyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-amino-4-(1,3-benzodioxole-5-carboximidoyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide (CID 88961492) is 2-amino-4-(1,3-benzodioxole-5-carboximidoyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-amino-4-(1,3-benzodioxole-5-carboximidoyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-amino-4-(1,3-benzodioxole-5-carboximidoyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide is [H]/N=C(\c1ccc2c(c1)OCO2)c1nc(N)nc2sc(C(=O)NCC)cc12.
What is the InChIKey of 2-amino-4-(1,3-benzodioxole-5-carboximidoyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is ZEWMGOOGJCSVDP-QGOAFFKASA-N. The full InChI is InChI=1S/C17H15N5O3S/c1-2-20-15(23)12-6-9-14(21-17(19)22-16(9)26-12)13(18)8-3-4-10-11(5-8)25-7-24-10/h3-6,18H,2,7H2,1H3,(H,20,23)(H2,19,21,22)/b18-13+.
What are the key properties of 2-amino-4-(1,3-benzodioxole-5-carboximidoyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide?
2-amino-4-(1,3-benzodioxole-5-carboximidoyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 369.41 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,3-benzodioxole-5-carboximidoyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 88961492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).