N-[(2-chloro-6-fluorophenyl)methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

C16H13ClFN3O2S — CID 9467914

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)N(C)Cc2c(F)cccc2Cl)sc2nc[nH]c(=O)c12
InChIInChI=1S/C16H13ClFN3O2S/c1-8-12-14(22)19-7-20-15(12)24-13(8)16(23)21(2)6-9-10(17)4-3-5-11(9)18/h3-5,7H,6H2,1-2H3,(H,19,20,22)
InChIKeySNGLYDQUARCRMA-UHFFFAOYSA-N
MW365.82 g/mol
LogP3.36
Rot. Bonds3

About N-[(2-chloro-6-fluorophenyl)methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

N-[(2-chloro-6-fluorophenyl)methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 9467914) has the molecular formula C16H13ClFN3O2S and a molecular weight of 365.82 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID9467914
Molecular FormulaC16H13ClFN3O2S
Molecular Weight365.82 g/mol
Exact Mass365.04
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)N(C)Cc2c(F)cccc2Cl)sc2nc[nH]c(=O)c12
InChIInChI=1S/C16H13ClFN3O2S/c1-8-12-14(22)19-7-20-15(12)24-13(8)16(23)21(2)6-9-10(17)4-3-5-11(9)18/h3-5,7H,6H2,1-2H3,(H,19,20,22)
InChIKeySNGLYDQUARCRMA-UHFFFAOYSA-N
XLogP3.36
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (CID 9467914) is N-[(2-chloro-6-fluorophenyl)methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)N(C)Cc2c(F)cccc2Cl)sc2nc[nH]c(=O)c12.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is SNGLYDQUARCRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O2S/c1-8-12-14(22)19-7-20-15(12)24-13(8)16(23)21(2)6-9-10(17)4-3-5-11(9)18/h3-5,7H,6H2,1-2H3,(H,19,20,22).
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
N-[(2-chloro-6-fluorophenyl)methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 365.82 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 9467914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).