2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-methoxycarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide

C18H17N5O4S — CID 11603685

IUPAC2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-methoxycarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCNC(=O)c1cc2c(/C(=N\OC)c3ccc4c(c3)OCO4)nc(N)nc2s1
InChIInChI=1S/C18H17N5O4S/c1-3-20-16(24)13-7-10-15(21-18(19)22-17(10)28-13)14(23-25-2)9-4-5-11-12(6-9)27-8-26-11/h4-7H,3,8H2,1-2H3,(H,20,24)(H2,19,21,22)/b23-14-
InChIKeyBARVPYRIHRLNIQ-UCQKPKSFSA-N
MW399.43 g/mol
LogP2.15
Rot. Bonds5

About 2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-methoxycarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide

2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-methoxycarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 11603685) has the molecular formula C18H17N5O4S and a molecular weight of 399.43 g/mol. Its IUPAC name is 2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-methoxycarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-methoxycarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID11603685
Molecular FormulaC18H17N5O4S
Molecular Weight399.43 g/mol
Exact Mass399.10
IUPAC Name2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-methoxycarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCNC(=O)c1cc2c(/C(=N\OC)c3ccc4c(c3)OCO4)nc(N)nc2s1
InChIInChI=1S/C18H17N5O4S/c1-3-20-16(24)13-7-10-15(21-18(19)22-17(10)28-13)14(23-25-2)9-4-5-11-12(6-9)27-8-26-11/h4-7H,3,8H2,1-2H3,(H,20,24)(H2,19,21,22)/b23-14-
InChIKeyBARVPYRIHRLNIQ-UCQKPKSFSA-N
XLogP2.15
TPSA120.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
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-N-ethyl-4-[(Z)-N-methoxy-C-thiophen-2-ylcarbonimidoyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 143267005
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-[(Z)-N-[2-(diethylamino)ethoxy]-C-pyridin-4-ylcarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 11604628
ethyl 2-amino-4-(1,3-benzodioxole-5-carboximidoyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 143266998
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-(2,6-dimethylphenyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 11359320
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-4-[1,3-benzodioxol-5-yl(nitroso)methyl]-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 91443210
2-amino-N-ethyl-4-[(E)-C-(furan-2-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]carbonimidoyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 11662205

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-methoxycarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-methoxycarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide (CID 11603685) is 2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-methoxycarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-methoxycarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-methoxycarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide is CCNC(=O)c1cc2c(/C(=N\OC)c3ccc4c(c3)OCO4)nc(N)nc2s1.
What is the InChIKey of 2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-methoxycarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is BARVPYRIHRLNIQ-UCQKPKSFSA-N. The full InChI is InChI=1S/C18H17N5O4S/c1-3-20-16(24)13-7-10-15(21-18(19)22-17(10)28-13)14(23-25-2)9-4-5-11-12(6-9)27-8-26-11/h4-7H,3,8H2,1-2H3,(H,20,24)(H2,19,21,22)/b23-14-.
What are the key properties of 2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-methoxycarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide?
2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-methoxycarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 399.43 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-methoxycarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 11603685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).