4-chloro-N-[2,6-dichloro-3-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide

C16H12Cl3FN4O3S2 — CID 86666978

IUPAC4-chloro-N-[2,6-dichloro-3-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESO=C(Nc1c(Cl)ccc(NS(=O)(=O)CCCF)c1Cl)c1csc2c(Cl)ncnc12
InChIInChI=1S/C16H12Cl3FN4O3S2/c17-9-2-3-10(24-29(26,27)5-1-4-20)11(18)13(9)23-16(25)8-6-28-14-12(8)21-7-22-15(14)19/h2-3,6-7,24H,1,4-5H2,(H,23,25)
InChIKeyHMCDXTVXQUPTQJ-UHFFFAOYSA-N
MW497.79 g/mol
LogP5.01
Rot. Bonds7

About 4-chloro-N-[2,6-dichloro-3-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide

4-chloro-N-[2,6-dichloro-3-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 86666978) has the molecular formula C16H12Cl3FN4O3S2 and a molecular weight of 497.79 g/mol. Its IUPAC name is 4-chloro-N-[2,6-dichloro-3-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[2,6-dichloro-3-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID86666978
Molecular FormulaC16H12Cl3FN4O3S2
Molecular Weight497.79 g/mol
Exact Mass495.94
IUPAC Name4-chloro-N-[2,6-dichloro-3-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESO=C(Nc1c(Cl)ccc(NS(=O)(=O)CCCF)c1Cl)c1csc2c(Cl)ncnc12
InChIInChI=1S/C16H12Cl3FN4O3S2/c17-9-2-3-10(24-29(26,27)5-1-4-20)11(18)13(9)23-16(25)8-6-28-14-12(8)21-7-22-15(14)19/h2-3,6-7,24H,1,4-5H2,(H,23,25)
InChIKeyHMCDXTVXQUPTQJ-UHFFFAOYSA-N
XLogP5.01
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.79
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-chloro-N-[2,6-dichloro-3-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2,6-dichloro-3-(propylsulfonylamino)phenyl]-4-(oxetan-3-ylamino)thieno[3,2-d]pyrimidine-7-carboxamide
CID 50997136
N-[2,6-dichloro-3-(propylsulfonylamino)phenyl]-4-(morpholin-4-ylamino)thieno[3,2-d]pyrimidine-7-carboxamide
CID 50997135
4-(cyclopropylamino)-N-[2,6-difluoro-3-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 50997132
N-[6-chloro-2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]-4-methylquinazoline-8-carboxamide
CID 67042873
4-chlorothieno[3,2-d]pyrimidine-7-carbonyl chloride
CID 57343231
N-(3-amino-2-chloro-4-fluorophenyl)-3-fluoropropane-1-sulfonamide
CID 67042982
4-chloro-7-[[2,6-difluoro-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]thieno[3,2-d]pyrimidine
CID 86666979
4-amino-N-[6-chloro-3-(propylsulfonylamino)-2-[2-tri(propan-2-yl)silylethynyl]phenyl]quinazoline-8-carboxamide
CID 71208000
N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-(2,3,4-trifluoroanilino)thieno[3,2-d]pyrimidine-7-carboxamide
CID 89252891
N-[3-(aminomethoxy)-2,4,6-trichloro-5-methoxyphenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 140601630
N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(4-imidazol-1-ylbutylamino)thieno[3,2-d]pyrimidine-7-carboxamide
CID 87367644
4-amino-N-[3-bromo-5-chloro-1-[(6-methoxy-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 72943868

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2,6-dichloro-3-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-chloro-N-[2,6-dichloro-3-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 86666978) is 4-chloro-N-[2,6-dichloro-3-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-chloro-N-[2,6-dichloro-3-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-chloro-N-[2,6-dichloro-3-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide is O=C(Nc1c(Cl)ccc(NS(=O)(=O)CCCF)c1Cl)c1csc2c(Cl)ncnc12.
What is the InChIKey of 4-chloro-N-[2,6-dichloro-3-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is HMCDXTVXQUPTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3FN4O3S2/c17-9-2-3-10(24-29(26,27)5-1-4-20)11(18)13(9)23-16(25)8-6-28-14-12(8)21-7-22-15(14)19/h2-3,6-7,24H,1,4-5H2,(H,23,25).
What are the key properties of 4-chloro-N-[2,6-dichloro-3-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
4-chloro-N-[2,6-dichloro-3-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 497.79 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2,6-dichloro-3-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 86666978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).