N-[3-(aminomethoxy)-2,4,6-trichloro-5-methoxyphenyl]thieno[3,2-d]pyrimidine-7-carboxamide

C15H11Cl3N4O3S — CID 140601630

IUPACN-[3-(aminomethoxy)-2,4,6-trichloro-5-methoxyphenyl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1c(Cl)c(NC(=O)c2csc3cncnc23)c(Cl)c(OCN)c1Cl
InChIInChI=1S/C15H11Cl3N4O3S/c1-24-13-8(16)12(9(17)14(10(13)18)25-4-19)22-15(23)6-3-26-7-2-20-5-21-11(6)7/h2-3,5H,4,19H2,1H3,(H,22,23)
InChIKeyVAXCSJDOMMEMHO-UHFFFAOYSA-N
MW433.70 g/mol
LogP4.21
Rot. Bonds5

About N-[3-(aminomethoxy)-2,4,6-trichloro-5-methoxyphenyl]thieno[3,2-d]pyrimidine-7-carboxamide

N-[3-(aminomethoxy)-2,4,6-trichloro-5-methoxyphenyl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 140601630) has the molecular formula C15H11Cl3N4O3S and a molecular weight of 433.70 g/mol. Its IUPAC name is N-[3-(aminomethoxy)-2,4,6-trichloro-5-methoxyphenyl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[3-(aminomethoxy)-2,4,6-trichloro-5-methoxyphenyl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID140601630
Molecular FormulaC15H11Cl3N4O3S
Molecular Weight433.70 g/mol
Exact Mass431.96
IUPAC NameN-[3-(aminomethoxy)-2,4,6-trichloro-5-methoxyphenyl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1c(Cl)c(NC(=O)c2csc3cncnc23)c(Cl)c(OCN)c1Cl
InChIInChI=1S/C15H11Cl3N4O3S/c1-24-13-8(16)12(9(17)14(10(13)18)25-4-19)22-15(23)6-3-26-7-2-20-5-21-11(6)7/h2-3,5H,4,19H2,1H3,(H,22,23)
InChIKeyVAXCSJDOMMEMHO-UHFFFAOYSA-N
XLogP4.21
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.70
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethoxy)-2,4,6-trichloro-5-methoxyphenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[3-(aminomethoxy)-2,4,6-trichloro-5-methoxyphenyl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 140601630) is N-[3-(aminomethoxy)-2,4,6-trichloro-5-methoxyphenyl]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[3-(aminomethoxy)-2,4,6-trichloro-5-methoxyphenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[3-(aminomethoxy)-2,4,6-trichloro-5-methoxyphenyl]thieno[3,2-d]pyrimidine-7-carboxamide is COc1c(Cl)c(NC(=O)c2csc3cncnc23)c(Cl)c(OCN)c1Cl.
What is the InChIKey of N-[3-(aminomethoxy)-2,4,6-trichloro-5-methoxyphenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is VAXCSJDOMMEMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl3N4O3S/c1-24-13-8(16)12(9(17)14(10(13)18)25-4-19)22-15(23)6-3-26-7-2-20-5-21-11(6)7/h2-3,5H,4,19H2,1H3,(H,22,23).
What are the key properties of N-[3-(aminomethoxy)-2,4,6-trichloro-5-methoxyphenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
N-[3-(aminomethoxy)-2,4,6-trichloro-5-methoxyphenyl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 433.70 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethoxy)-2,4,6-trichloro-5-methoxyphenyl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 140601630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).