5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;N-[(3-nitrophenyl)methyl]-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-amine

C24H12ClF6N7O3S2 — CID 158665464

IUPAC5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;N-[(3-nitrophenyl)methyl]-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-amine
SMILESFC(F)(F)c1cc2c(Cl)nc(-c3ccno3)nc2s1.O=[N+]([O-])c1cccc(CNc2ncc3cc(C(F)(F)F)sc3n2)c1
InChIInChI=1S/C14H9F3N4O2S.C10H3ClF3N3OS/c15-14(16,17)11-5-9-7-19-13(20-12(9)24-11)18-6-8-2-1-3-10(4-8)21(22)23;11-7-4-3-6(10(12,13)14)19-9(4)17-8(16-7)5-1-2-15-18-5/h1-5,7H,6H2,(H,18,19,20);1-3H
InChIKeyIDHHGZNUNIPJCN-UHFFFAOYSA-N
MW659.98 g/mol
LogP8.25
Rot. Bonds5

About 5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;N-[(3-nitrophenyl)methyl]-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-amine

5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;N-[(3-nitrophenyl)methyl]-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-amine (PubChem CID 158665464) has the molecular formula C24H12ClF6N7O3S2 and a molecular weight of 659.98 g/mol. Its IUPAC name is 5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;N-[(3-nitrophenyl)methyl]-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;N-[(3-nitrophenyl)methyl]-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-amine
PubChem CID158665464
Molecular FormulaC24H12ClF6N7O3S2
Molecular Weight659.98 g/mol
Exact Mass659.00
IUPAC Name5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;N-[(3-nitrophenyl)methyl]-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-amine
SMILESFC(F)(F)c1cc2c(Cl)nc(-c3ccno3)nc2s1.O=[N+]([O-])c1cccc(CNc2ncc3cc(C(F)(F)F)sc3n2)c1
InChIInChI=1S/C14H9F3N4O2S.C10H3ClF3N3OS/c15-14(16,17)11-5-9-7-19-13(20-12(9)24-11)18-6-8-2-1-3-10(4-8)21(22)23;11-7-4-3-6(10(12,13)14)19-9(4)17-8(16-7)5-1-2-15-18-5/h1-5,7H,6H2,(H,18,19,20);1-3H
InChIKeyIDHHGZNUNIPJCN-UHFFFAOYSA-N
XLogP8.25
TPSA132.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.98
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;N-[(3-nitrophenyl)methyl]-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-amine?
The IUPAC name of 5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;N-[(3-nitrophenyl)methyl]-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-amine (CID 158665464) is 5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;N-[(3-nitrophenyl)methyl]-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;N-[(3-nitrophenyl)methyl]-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;N-[(3-nitrophenyl)methyl]-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-amine is FC(F)(F)c1cc2c(Cl)nc(-c3ccno3)nc2s1.O=[N+]([O-])c1cccc(CNc2ncc3cc(C(F)(F)F)sc3n2)c1.
What is the InChIKey of 5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;N-[(3-nitrophenyl)methyl]-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-amine?
The InChIKey is IDHHGZNUNIPJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O2S.C10H3ClF3N3OS/c15-14(16,17)11-5-9-7-19-13(20-12(9)24-11)18-6-8-2-1-3-10(4-8)21(22)23;11-7-4-3-6(10(12,13)14)19-9(4)17-8(16-7)5-1-2-15-18-5/h1-5,7H,6H2,(H,18,19,20);1-3H.
What are the key properties of 5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;N-[(3-nitrophenyl)methyl]-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-amine?
5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;N-[(3-nitrophenyl)methyl]-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-amine has a molecular weight of 659.98 g/mol, XLogP of 8.25, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;N-[(3-nitrophenyl)methyl]-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 158665464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).