N-[4-[[3-(3-chloro-5-cyano-4-propoxyphenyl)-1-benzothiophen-6-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide

C24H21ClN4O4S2 — CID 167537131

IUPACN-[4-[[3-(3-chloro-5-cyano-4-propoxyphenyl)-1-benzothiophen-6-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide
SMILESCCCOc1c(Cl)cc(-c2csc3cc(OCc4ccnc(NS(C)(=O)=O)n4)ccc23)cc1C#N
InChIInChI=1S/C24H21ClN4O4S2/c1-3-8-32-23-16(12-26)9-15(10-21(23)25)20-14-34-22-11-18(4-5-19(20)22)33-13-17-6-7-27-24(28-17)29-35(2,30)31/h4-7,9-11,14H,3,8,13H2,1-2H3,(H,27,28,29)
InChIKeyYGXQJMMGSZCEKL-UHFFFAOYSA-N
MW529.04 g/mol
LogP5.62
Rot. Bonds9

About N-[4-[[3-(3-chloro-5-cyano-4-propoxyphenyl)-1-benzothiophen-6-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide

N-[4-[[3-(3-chloro-5-cyano-4-propoxyphenyl)-1-benzothiophen-6-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 167537131) has the molecular formula C24H21ClN4O4S2 and a molecular weight of 529.04 g/mol. Its IUPAC name is N-[4-[[3-(3-chloro-5-cyano-4-propoxyphenyl)-1-benzothiophen-6-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[3-(3-chloro-5-cyano-4-propoxyphenyl)-1-benzothiophen-6-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide
PubChem CID167537131
Molecular FormulaC24H21ClN4O4S2
Molecular Weight529.04 g/mol
Exact Mass528.07
IUPAC NameN-[4-[[3-(3-chloro-5-cyano-4-propoxyphenyl)-1-benzothiophen-6-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide
SMILESCCCOc1c(Cl)cc(-c2csc3cc(OCc4ccnc(NS(C)(=O)=O)n4)ccc23)cc1C#N
InChIInChI=1S/C24H21ClN4O4S2/c1-3-8-32-23-16(12-26)9-15(10-21(23)25)20-14-34-22-11-18(4-5-19(20)22)33-13-17-6-7-27-24(28-17)29-35(2,30)31/h4-7,9-11,14H,3,8,13H2,1-2H3,(H,27,28,29)
InChIKeyYGXQJMMGSZCEKL-UHFFFAOYSA-N
XLogP5.62
TPSA114.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.04
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[[3-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-benzothiophen-6-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide
CID 166044740
N-[4-[[1-(3-chloro-5-cyano-4-propoxyphenyl)-3H-isoindol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide
CID 167656462
N-[4-[[4-[[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]methyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
CID 170403534
N-[4-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-methylanilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
CID 170403308
N-[4-[[4-(6-chloro-4-cyano-5-propoxy-2,3-dihydro-1H-inden-1-yl)phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
CID 167683347
N-[4-[[(1S)-1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide
CID 166044512
2-[5-[2-chloro-6-cyano-4-[2-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]acetic acid
CID 162689872
N-[5-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
CID 146520554
N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-4-(3-chloro-5-cyano-4-ethoxyphenyl)-4-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]pentan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide
CID 155154695
N-[5-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylpyrimidin-2-yl]methanesulfonamide
CID 167651711
N-[4-[[5-(3-chloro-5-cyano-4-propoxyphenyl)thiophen-2-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide;5-[2-[5-[2-(3,5-dichloro-4-propoxyphenyl)propan-2-yl]-2-pyridinyl]ethyl]-4-methylsulfonyl-1,3-oxazole;5-[2-[5-[2-(3,5-dichloro-4-propoxyphenyl)propan-2-yl]pyrimidin-2-yl]ethyl]-4-methylsulfonyl-1,3-oxazole
CID 167565592
N-[4-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-N-methylmethanesulfonamide
CID 158654846

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(3-chloro-5-cyano-4-propoxyphenyl)-1-benzothiophen-6-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[[3-(3-chloro-5-cyano-4-propoxyphenyl)-1-benzothiophen-6-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide (CID 167537131) is N-[4-[[3-(3-chloro-5-cyano-4-propoxyphenyl)-1-benzothiophen-6-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[[3-(3-chloro-5-cyano-4-propoxyphenyl)-1-benzothiophen-6-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[[3-(3-chloro-5-cyano-4-propoxyphenyl)-1-benzothiophen-6-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide is CCCOc1c(Cl)cc(-c2csc3cc(OCc4ccnc(NS(C)(=O)=O)n4)ccc23)cc1C#N.
What is the InChIKey of N-[4-[[3-(3-chloro-5-cyano-4-propoxyphenyl)-1-benzothiophen-6-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is YGXQJMMGSZCEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O4S2/c1-3-8-32-23-16(12-26)9-15(10-21(23)25)20-14-34-22-11-18(4-5-19(20)22)33-13-17-6-7-27-24(28-17)29-35(2,30)31/h4-7,9-11,14H,3,8,13H2,1-2H3,(H,27,28,29).
What are the key properties of N-[4-[[3-(3-chloro-5-cyano-4-propoxyphenyl)-1-benzothiophen-6-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide?
N-[4-[[3-(3-chloro-5-cyano-4-propoxyphenyl)-1-benzothiophen-6-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 529.04 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(3-chloro-5-cyano-4-propoxyphenyl)-1-benzothiophen-6-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 167537131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).