4-amino-N-[3-(ethylsulfonylamino)-2,6-difluorophenyl]thieno[3,2-d]pyrimidine-7-carboxamide

C15H13F2N5O3S2 — CID 50995529

IUPAC4-amino-N-[3-(ethylsulfonylamino)-2,6-difluorophenyl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCCS(=O)(=O)Nc1ccc(F)c(NC(=O)c2csc3c(N)ncnc23)c1F
InChIInChI=1S/C15H13F2N5O3S2/c1-2-27(24,25)22-9-4-3-8(16)12(10(9)17)21-15(23)7-5-26-13-11(7)19-6-20-14(13)18/h3-6,22H,2H2,1H3,(H,21,23)(H2,18,19,20)
InChIKeyIPTLNXNMNFBITR-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.57
Rot. Bonds5

About 4-amino-N-[3-(ethylsulfonylamino)-2,6-difluorophenyl]thieno[3,2-d]pyrimidine-7-carboxamide

4-amino-N-[3-(ethylsulfonylamino)-2,6-difluorophenyl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 50995529) has the molecular formula C15H13F2N5O3S2 and a molecular weight of 413.43 g/mol. Its IUPAC name is 4-amino-N-[3-(ethylsulfonylamino)-2,6-difluorophenyl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-(ethylsulfonylamino)-2,6-difluorophenyl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID50995529
Molecular FormulaC15H13F2N5O3S2
Molecular Weight413.43 g/mol
Exact Mass413.04
IUPAC Name4-amino-N-[3-(ethylsulfonylamino)-2,6-difluorophenyl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCCS(=O)(=O)Nc1ccc(F)c(NC(=O)c2csc3c(N)ncnc23)c1F
InChIInChI=1S/C15H13F2N5O3S2/c1-2-27(24,25)22-9-4-3-8(16)12(10(9)17)21-15(23)7-5-26-13-11(7)19-6-20-14(13)18/h3-6,22H,2H2,1H3,(H,21,23)(H2,18,19,20)
InChIKeyIPTLNXNMNFBITR-UHFFFAOYSA-N
XLogP2.57
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-(ethylsulfonylamino)-2,6-difluorophenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-amino-N-[3-(ethylsulfonylamino)-2,6-difluorophenyl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 50995529) is 4-amino-N-[3-(ethylsulfonylamino)-2,6-difluorophenyl]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-amino-N-[3-(ethylsulfonylamino)-2,6-difluorophenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-amino-N-[3-(ethylsulfonylamino)-2,6-difluorophenyl]thieno[3,2-d]pyrimidine-7-carboxamide is CCS(=O)(=O)Nc1ccc(F)c(NC(=O)c2csc3c(N)ncnc23)c1F.
What is the InChIKey of 4-amino-N-[3-(ethylsulfonylamino)-2,6-difluorophenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is IPTLNXNMNFBITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N5O3S2/c1-2-27(24,25)22-9-4-3-8(16)12(10(9)17)21-15(23)7-5-26-13-11(7)19-6-20-14(13)18/h3-6,22H,2H2,1H3,(H,21,23)(H2,18,19,20).
What are the key properties of 4-amino-N-[3-(ethylsulfonylamino)-2,6-difluorophenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
4-amino-N-[3-(ethylsulfonylamino)-2,6-difluorophenyl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 413.43 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-(ethylsulfonylamino)-2,6-difluorophenyl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 50995529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).