2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide

C17H11Cl2F3N4O2S — CID 118587700

IUPAC2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESNc1nc(-c2c(Cl)cc(Cl)c3c2CCO3)c2cc(C(=O)NCC(F)(F)F)sc2n1
InChIInChI=1S/C17H11Cl2F3N4O2S/c18-8-4-9(19)13-6(1-2-28-13)11(8)12-7-3-10(14(27)24-5-17(20,21)22)29-15(7)26-16(23)25-12/h3-4H,1-2,5H2,(H,24,27)(H2,23,25,26)
InChIKeyOBSHGRYPULHYSW-UHFFFAOYSA-N
MW463.27 g/mol
LogP4.47
Rot. Bonds3

About 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide

2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 118587700) has the molecular formula C17H11Cl2F3N4O2S and a molecular weight of 463.27 g/mol. Its IUPAC name is 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID118587700
Molecular FormulaC17H11Cl2F3N4O2S
Molecular Weight463.27 g/mol
Exact Mass461.99
IUPAC Name2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESNc1nc(-c2c(Cl)cc(Cl)c3c2CCO3)c2cc(C(=O)NCC(F)(F)F)sc2n1
InChIInChI=1S/C17H11Cl2F3N4O2S/c18-8-4-9(19)13-6(1-2-28-13)11(8)12-7-3-10(14(27)24-5-17(20,21)22)29-15(7)26-16(23)25-12/h3-4H,1-2,5H2,(H,24,27)(H2,23,25,26)
InChIKeyOBSHGRYPULHYSW-UHFFFAOYSA-N
XLogP4.47
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.27
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 118587700) is 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide is Nc1nc(-c2c(Cl)cc(Cl)c3c2CCO3)c2cc(C(=O)NCC(F)(F)F)sc2n1.
What is the InChIKey of 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is OBSHGRYPULHYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F3N4O2S/c18-8-4-9(19)13-6(1-2-28-13)11(8)12-7-3-10(14(27)24-5-17(20,21)22)29-15(7)26-16(23)25-12/h3-4H,1-2,5H2,(H,24,27)(H2,23,25,26).
What are the key properties of 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 463.27 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 118587700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).