2-[1-chloro-2-[4-(methylamino)-3-nitrophenyl]ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C17H15ClN4O3S — CID 4795649

IUPAC2-[1-chloro-2-[4-(methylamino)-3-nitrophenyl]ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCNc1ccc(C=C(Cl)c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN4O3S/c1-8-9(2)26-17-14(8)16(23)20-15(21-17)11(18)6-10-4-5-12(19-3)13(7-10)22(24)25/h4-7,19H,1-3H3,(H,20,21,23)
InChIKeyLTQMFNGNVQLRGG-UHFFFAOYSA-N
MW390.85 g/mol
LogP4.29
Rot. Bonds4

About 2-[1-chloro-2-[4-(methylamino)-3-nitrophenyl]ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[1-chloro-2-[4-(methylamino)-3-nitrophenyl]ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 4795649) has the molecular formula C17H15ClN4O3S and a molecular weight of 390.85 g/mol. Its IUPAC name is 2-[1-chloro-2-[4-(methylamino)-3-nitrophenyl]ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-chloro-2-[4-(methylamino)-3-nitrophenyl]ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID4795649
Molecular FormulaC17H15ClN4O3S
Molecular Weight390.85 g/mol
Exact Mass390.06
IUPAC Name2-[1-chloro-2-[4-(methylamino)-3-nitrophenyl]ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCNc1ccc(C=C(Cl)c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN4O3S/c1-8-9(2)26-17-14(8)16(23)20-15(21-17)11(18)6-10-4-5-12(19-3)13(7-10)22(24)25/h4-7,19H,1-3H3,(H,20,21,23)
InChIKeyLTQMFNGNVQLRGG-UHFFFAOYSA-N
XLogP4.29
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 54.29
H-Bond Donors ≤ 52
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-(methylamino)-3-nitrophenyl]ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[1-chloro-2-[4-(methylamino)-3-nitrophenyl]ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 4795649) is 2-[1-chloro-2-[4-(methylamino)-3-nitrophenyl]ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-chloro-2-[4-(methylamino)-3-nitrophenyl]ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-chloro-2-[4-(methylamino)-3-nitrophenyl]ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is CNc1ccc(C=C(Cl)c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[1-chloro-2-[4-(methylamino)-3-nitrophenyl]ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is LTQMFNGNVQLRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3S/c1-8-9(2)26-17-14(8)16(23)20-15(21-17)11(18)6-10-4-5-12(19-3)13(7-10)22(24)25/h4-7,19H,1-3H3,(H,20,21,23).
What are the key properties of 2-[1-chloro-2-[4-(methylamino)-3-nitrophenyl]ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[1-chloro-2-[4-(methylamino)-3-nitrophenyl]ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 390.85 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-chloro-2-[4-(methylamino)-3-nitrophenyl]ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4795649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).