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

C18H13Cl2F3N4O2S — CID 118576626

IUPAC2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-N-methyl-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCN(CC(F)(F)F)C(=O)c1cc2c(-c3c(Cl)cc(Cl)c4c3CCO4)nc(N)nc2s1
InChIInChI=1S/C18H13Cl2F3N4O2S/c1-27(6-18(21,22)23)16(28)11-4-8-13(25-17(24)26-15(8)30-11)12-7-2-3-29-14(7)10(20)5-9(12)19/h4-5H,2-3,6H2,1H3,(H2,24,25,26)
InChIKeyFUKAXMLMSNSPPF-UHFFFAOYSA-N
MW477.30 g/mol
LogP4.82
Rot. Bonds3

About 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-N-methyl-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-methyl-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 118576626) has the molecular formula C18H13Cl2F3N4O2S and a molecular weight of 477.30 g/mol. Its IUPAC name is 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-N-methyl-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-methyl-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID118576626
Molecular FormulaC18H13Cl2F3N4O2S
Molecular Weight477.30 g/mol
Exact Mass476.01
IUPAC Name2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-N-methyl-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCN(CC(F)(F)F)C(=O)c1cc2c(-c3c(Cl)cc(Cl)c4c3CCO4)nc(N)nc2s1
InChIInChI=1S/C18H13Cl2F3N4O2S/c1-27(6-18(21,22)23)16(28)11-4-8-13(25-17(24)26-15(8)30-11)12-7-2-3-29-14(7)10(20)5-9(12)19/h4-5H,2-3,6H2,1H3,(H2,24,25,26)
InChIKeyFUKAXMLMSNSPPF-UHFFFAOYSA-N
XLogP4.82
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.30
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-methyl-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-methyl-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 118576626) is 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-N-methyl-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-methyl-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-methyl-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide is CN(CC(F)(F)F)C(=O)c1cc2c(-c3c(Cl)cc(Cl)c4c3CCO4)nc(N)nc2s1.
What is the InChIKey of 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-N-methyl-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is FUKAXMLMSNSPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F3N4O2S/c1-27(6-18(21,22)23)16(28)11-4-8-13(25-17(24)26-15(8)30-11)12-7-2-3-29-14(7)10(20)5-9(12)19/h4-5H,2-3,6H2,1H3,(H2,24,25,26).
What are the key properties of 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-N-methyl-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-methyl-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 477.30 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 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-methyl-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 118576626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).