2,4-dichloro-5-fluoro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide

C15H10Cl2FN3O2S — CID 135926949

IUPAC2,4-dichloro-5-fluoro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide
SMILESCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C15H10Cl2FN3O2S/c1-21(15(23)7-4-10(18)9(17)5-8(7)16)6-12-19-11-2-3-24-13(11)14(22)20-12/h2-5H,6H2,1H3,(H,19,20,22)
InChIKeyNPPWMQLPPPHMLG-UHFFFAOYSA-N
MW386.24 g/mol
LogP3.70
Rot. Bonds3

About 2,4-dichloro-5-fluoro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide

2,4-dichloro-5-fluoro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide (PubChem CID 135926949) has the molecular formula C15H10Cl2FN3O2S and a molecular weight of 386.24 g/mol. Its IUPAC name is 2,4-dichloro-5-fluoro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-5-fluoro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide
PubChem CID135926949
Molecular FormulaC15H10Cl2FN3O2S
Molecular Weight386.24 g/mol
Exact Mass384.99
IUPAC Name2,4-dichloro-5-fluoro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide
SMILESCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C15H10Cl2FN3O2S/c1-21(15(23)7-4-10(18)9(17)5-8(7)16)6-12-19-11-2-3-24-13(11)14(22)20-12/h2-5H,6H2,1H3,(H,19,20,22)
InChIKeyNPPWMQLPPPHMLG-UHFFFAOYSA-N
XLogP3.70
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]furan-3-carboxamide
CID 136729376
N,3-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]thiophene-2-carboxamide
CID 137294343
5-fluoro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-1H-indole-2-carboxamide
CID 137278210
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 137294363
methyl 5-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]carbamoyl]thiophene-2-carboxylate
CID 137278323
5-(4-fluorophenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]furan-2-carboxamide
CID 135887598
4-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]naphthalene-1-carboxamide
CID 135926948
5-(2-fluorophenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]furan-2-carboxamide
CID 135996381
3-chloro-5-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-propan-2-yloxybenzamide
CID 135857885
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyridine-3-carboxamide
CID 135955535
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-(trifluoromethylsulfanyl)benzamide
CID 135857892
2-(4-fluorophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide
CID 135857925

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-fluoro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide?
The IUPAC name of 2,4-dichloro-5-fluoro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide (CID 135926949) is 2,4-dichloro-5-fluoro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-5-fluoro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide?
The canonical SMILES for 2,4-dichloro-5-fluoro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide is CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-5-fluoro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide?
The InChIKey is NPPWMQLPPPHMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2FN3O2S/c1-21(15(23)7-4-10(18)9(17)5-8(7)16)6-12-19-11-2-3-24-13(11)14(22)20-12/h2-5H,6H2,1H3,(H,19,20,22).
What are the key properties of 2,4-dichloro-5-fluoro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide?
2,4-dichloro-5-fluoro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide has a molecular weight of 386.24 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-fluoro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide is sourced from PubChem (CID 135926949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).