2-[(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-5-(2-chlorophenyl)-3-(2-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one

C35H34ClN5O5S3 — CID 166345142

IUPAC2-[(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-5-(2-chlorophenyl)-3-(2-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCCCCn1c(CSc2nc3scc(-c4ccccc4Cl)c3c(=O)n2-c2ccccc2OC)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C35H34ClN5O5S3/c1-3-4-15-40-28-14-13-23(49(43,44)39-16-18-46-19-17-39)20-27(28)37-31(40)22-48-35-38-33-32(25(21-47-33)24-9-5-6-10-26(24)36)34(42)41(35)29-11-7-8-12-30(29)45-2/h5-14,20-21H,3-4,15-19,22H2,1-2H3
InChIKeyRVNXKBJSDJRUKV-UHFFFAOYSA-N
MW736.34 g/mol
LogP7.24
Rot. Bonds11

About 2-[(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-5-(2-chlorophenyl)-3-(2-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one

2-[(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-5-(2-chlorophenyl)-3-(2-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 166345142) has the molecular formula C35H34ClN5O5S3 and a molecular weight of 736.34 g/mol. Its IUPAC name is 2-[(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-5-(2-chlorophenyl)-3-(2-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-5-(2-chlorophenyl)-3-(2-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID166345142
Molecular FormulaC35H34ClN5O5S3
Molecular Weight736.34 g/mol
Exact Mass735.14
IUPAC Name2-[(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-5-(2-chlorophenyl)-3-(2-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCCCCn1c(CSc2nc3scc(-c4ccccc4Cl)c3c(=O)n2-c2ccccc2OC)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C35H34ClN5O5S3/c1-3-4-15-40-28-14-13-23(49(43,44)39-16-18-46-19-17-39)20-27(28)37-31(40)22-48-35-38-33-32(25(21-47-33)24-9-5-6-10-26(24)36)34(42)41(35)29-11-7-8-12-30(29)45-2/h5-14,20-21H,3-4,15-19,22H2,1-2H3
InChIKeyRVNXKBJSDJRUKV-UHFFFAOYSA-N
XLogP7.24
TPSA108.55 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.34
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-[(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-5-(2-chlorophenyl)-3-(2-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 4840086
4-[2-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 27805928
4-[2-[(2,4-difluorophenyl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 27640814
pyridin-2-ylmethyl 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
CID 43009106
4-[2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine
CID 46096431
4-[2-[(2,4-difluorophenoxy)methyl]-1-propylbenzimidazol-5-yl]sulfonylmorpholine
CID 38934914
2-ethoxyethyl 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
CID 55354979
4-[1-propyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 46096144
4-[3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-morpholin-4-ylsulfonylbenzimidazol-1-yl]propyl]morpholine
CID 46096215
(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl oxane-4-carboxylate
CID 55375075
(2-oxo-2-propan-2-yloxyethyl) 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
CID 55441699
4-[2-[(3,5-difluorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine
CID 46096398

Frequently Asked Questions

What is the IUPAC name of 2-[(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-5-(2-chlorophenyl)-3-(2-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-5-(2-chlorophenyl)-3-(2-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one (CID 166345142) is 2-[(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-5-(2-chlorophenyl)-3-(2-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-5-(2-chlorophenyl)-3-(2-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-5-(2-chlorophenyl)-3-(2-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one is CCCCn1c(CSc2nc3scc(-c4ccccc4Cl)c3c(=O)n2-c2ccccc2OC)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of 2-[(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-5-(2-chlorophenyl)-3-(2-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is RVNXKBJSDJRUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClN5O5S3/c1-3-4-15-40-28-14-13-23(49(43,44)39-16-18-46-19-17-39)20-27(28)37-31(40)22-48-35-38-33-32(25(21-47-33)24-9-5-6-10-26(24)36)34(42)41(35)29-11-7-8-12-30(29)45-2/h5-14,20-21H,3-4,15-19,22H2,1-2H3.
What are the key properties of 2-[(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-5-(2-chlorophenyl)-3-(2-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one?
2-[(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-5-(2-chlorophenyl)-3-(2-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 736.34 g/mol, XLogP of 7.24, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-5-(2-chlorophenyl)-3-(2-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 166345142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).