4-chloro-7-[[2,6-difluoro-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]thieno[3,2-d]pyrimidine

C24H20ClF2N4O4S2- — CID 86666979

IUPAC4-chloro-7-[[2,6-difluoro-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]thieno[3,2-d]pyrimidine
SMILESCOc1ccc(CCCCN(c2ccc(F)c(NC(=O)c3csc4c(Cl)ncnc34)c2F)S(=O)[O-])cc1
InChIInChI=1S/C24H21ClF2N4O4S2/c1-35-15-7-5-14(6-8-15)4-2-3-11-31(37(33)34)18-10-9-17(26)21(19(18)27)30-24(32)16-12-36-22-20(16)28-13-29-23(22)25/h5-10,12-13H,2-4,11H2,1H3,(H,30,32)(H,33,34)/p-1
InChIKeyWEHLTWLWJXPVNP-UHFFFAOYSA-M
MW566.03 g/mol
LogP5.51
Rot. Bonds10

About 4-chloro-7-[[2,6-difluoro-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]thieno[3,2-d]pyrimidine

4-chloro-7-[[2,6-difluoro-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]thieno[3,2-d]pyrimidine (PubChem CID 86666979) has the molecular formula C24H20ClF2N4O4S2- and a molecular weight of 566.03 g/mol. Its IUPAC name is 4-chloro-7-[[2,6-difluoro-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-7-[[2,6-difluoro-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]thieno[3,2-d]pyrimidine
PubChem CID86666979
Molecular FormulaC24H20ClF2N4O4S2-
Molecular Weight566.03 g/mol
Exact Mass565.06
IUPAC Name4-chloro-7-[[2,6-difluoro-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]thieno[3,2-d]pyrimidine
SMILESCOc1ccc(CCCCN(c2ccc(F)c(NC(=O)c3csc4c(Cl)ncnc34)c2F)S(=O)[O-])cc1
InChIInChI=1S/C24H21ClF2N4O4S2/c1-35-15-7-5-14(6-8-15)4-2-3-11-31(37(33)34)18-10-9-17(26)21(19(18)27)30-24(32)16-12-36-22-20(16)28-13-29-23(22)25/h5-10,12-13H,2-4,11H2,1H3,(H,30,32)(H,33,34)/p-1
InChIKeyWEHLTWLWJXPVNP-UHFFFAOYSA-M
XLogP5.51
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.03
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

7-[[2-chloro-6-fluoro-3-[4-(4-methoxyphenyl)butyl-sulfinoamino]phenyl]carbamoyl]-4-methylthieno[3,2-d]pyrimidine
CID 67970044
4-chloro-8-[[6-fluoro-2-methoxy-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]quinazoline
CID 86675694
N-[3-[(4-aminopyrido[3,2-d]pyrimidine-8-carbonyl)amino]-4-cyano-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride
CID 89372904
N-[4-cyano-3-[(2-cyano-3-fluoropyridine-4-carbonyl)amino]-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride
CID 87246630
4-amino-8-[[6-cyano-2-fluoro-3-[[3-fluoro-4-(4-methoxyphenyl)butyl]-sulfinoamino]phenyl]carbamoyl]pyrido[3,2-d]pyrimidine
CID 71207955
N-(3,5-dimethoxyphenyl)-4-[(S)-methylsulfinyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 124567158
4-chlorothieno[3,2-d]pyrimidine-7-carbonyl chloride
CID 57343231
N-(2,6-difluorophenyl)-4-[2-(4-methoxyphenyl)ethylamino]pyridine-2-carboxamide
CID 109214633
4-chloro-N-[6-fluoro-2-methoxy-3-[1-(4-methoxyphenyl)butan-2-ylsulfonylamino]phenyl]quinazoline-8-carboxamide
CID 89372867
N-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide
CID 71207916
N-(2-chloro-6-fluorophenyl)-6-(4-methoxyphenyl)hexanamide
CID 86788796
N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[[5-[3-(diethylamino)propoxymethyl]-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide
CID 87358285

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[[2,6-difluoro-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]thieno[3,2-d]pyrimidine?
The IUPAC name of 4-chloro-7-[[2,6-difluoro-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]thieno[3,2-d]pyrimidine (CID 86666979) is 4-chloro-7-[[2,6-difluoro-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]thieno[3,2-d]pyrimidine.
What is the SMILES notation for 4-chloro-7-[[2,6-difluoro-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]thieno[3,2-d]pyrimidine?
The canonical SMILES for 4-chloro-7-[[2,6-difluoro-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]thieno[3,2-d]pyrimidine is COc1ccc(CCCCN(c2ccc(F)c(NC(=O)c3csc4c(Cl)ncnc34)c2F)S(=O)[O-])cc1.
What is the InChIKey of 4-chloro-7-[[2,6-difluoro-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]thieno[3,2-d]pyrimidine?
The InChIKey is WEHLTWLWJXPVNP-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H21ClF2N4O4S2/c1-35-15-7-5-14(6-8-15)4-2-3-11-31(37(33)34)18-10-9-17(26)21(19(18)27)30-24(32)16-12-36-22-20(16)28-13-29-23(22)25/h5-10,12-13H,2-4,11H2,1H3,(H,30,32)(H,33,34)/p-1.
What are the key properties of 4-chloro-7-[[2,6-difluoro-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]thieno[3,2-d]pyrimidine?
4-chloro-7-[[2,6-difluoro-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]thieno[3,2-d]pyrimidine has a molecular weight of 566.03 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-[[2,6-difluoro-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]thieno[3,2-d]pyrimidine is sourced from PubChem (CID 86666979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).