2-[1-chloro-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C28H20ClN3O3S2 — CID 4831750

IUPAC2-[1-chloro-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(Sc2ccc(C=C(Cl)c3nc4sc(C)c(-c5ccccc5)c4c(=O)[nH]3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C28H20ClN3O3S2/c1-16-8-11-20(12-9-16)37-23-13-10-18(15-22(23)32(34)35)14-21(29)26-30-27(33)25-24(17(2)36-28(25)31-26)19-6-4-3-5-7-19/h3-15H,1-2H3,(H,30,31,33)
InChIKeyKJKKSOOZHWOZJS-UHFFFAOYSA-N
MW546.07 g/mol
LogP8.06
Rot. Bonds6

About 2-[1-chloro-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[1-chloro-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 4831750) has the molecular formula C28H20ClN3O3S2 and a molecular weight of 546.07 g/mol. Its IUPAC name is 2-[1-chloro-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-chloro-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID4831750
Molecular FormulaC28H20ClN3O3S2
Molecular Weight546.07 g/mol
Exact Mass545.06
IUPAC Name2-[1-chloro-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(Sc2ccc(C=C(Cl)c3nc4sc(C)c(-c5ccccc5)c4c(=O)[nH]3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C28H20ClN3O3S2/c1-16-8-11-20(12-9-16)37-23-13-10-18(15-22(23)32(34)35)14-21(29)26-30-27(33)25-24(17(2)36-28(25)31-26)19-6-4-3-5-7-19/h3-15H,1-2H3,(H,30,31,33)
InChIKeyKJKKSOOZHWOZJS-UHFFFAOYSA-N
XLogP8.06
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.07
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-chloro-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[1-chloro-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 4831750) is 2-[1-chloro-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-chloro-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-chloro-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(Sc2ccc(C=C(Cl)c3nc4sc(C)c(-c5ccccc5)c4c(=O)[nH]3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[1-chloro-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KJKKSOOZHWOZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN3O3S2/c1-16-8-11-20(12-9-16)37-23-13-10-18(15-22(23)32(34)35)14-21(29)26-30-27(33)25-24(17(2)36-28(25)31-26)19-6-4-3-5-7-19/h3-15H,1-2H3,(H,30,31,33).
What are the key properties of 2-[1-chloro-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[1-chloro-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 546.07 g/mol, XLogP of 8.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-chloro-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4831750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).