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

C18H14Cl2F2N4O2S — CID 129039854

IUPAC2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-N-(2,2-difluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCC(F)(F)CNC(=O)c1cc2c(-c3c(Cl)cc(Cl)c4c3CCO4)nc(N)nc2s1
InChIInChI=1S/C18H14Cl2F2N4O2S/c1-18(21,22)6-24-15(27)11-4-8-13(25-17(23)26-16(8)29-11)12-7-2-3-28-14(7)10(20)5-9(12)19/h4-5H,2-3,6H2,1H3,(H,24,27)(H2,23,25,26)
InChIKeyASAJWTNBGGRCAU-UHFFFAOYSA-N
MW459.31 g/mol
LogP4.57
Rot. Bonds4

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

2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-N-(2,2-difluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 129039854) has the molecular formula C18H14Cl2F2N4O2S and a molecular weight of 459.31 g/mol. Its IUPAC name is 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-N-(2,2-difluoropropyl)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-difluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID129039854
Molecular FormulaC18H14Cl2F2N4O2S
Molecular Weight459.31 g/mol
Exact Mass458.02
IUPAC Name2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-N-(2,2-difluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCC(F)(F)CNC(=O)c1cc2c(-c3c(Cl)cc(Cl)c4c3CCO4)nc(N)nc2s1
InChIInChI=1S/C18H14Cl2F2N4O2S/c1-18(21,22)6-24-15(27)11-4-8-13(25-17(23)26-16(8)29-11)12-7-2-3-28-14(7)10(20)5-9(12)19/h4-5H,2-3,6H2,1H3,(H,24,27)(H2,23,25,26)
InChIKeyASAJWTNBGGRCAU-UHFFFAOYSA-N
XLogP4.57
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.31
LogP ≤ 54.57
H-Bond Donors ≤ 52
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-(2,2-difluoropropyl)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-difluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 129039854) is 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-N-(2,2-difluoropropyl)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-difluoropropyl)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-difluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide is CC(F)(F)CNC(=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-(2,2-difluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is ASAJWTNBGGRCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F2N4O2S/c1-18(21,22)6-24-15(27)11-4-8-13(25-17(23)26-16(8)29-11)12-7-2-3-28-14(7)10(20)5-9(12)19/h4-5H,2-3,6H2,1H3,(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-difluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide?
2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-N-(2,2-difluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 459.31 g/mol, XLogP of 4.57, 4 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-difluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 129039854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).