N-[3-chloro-4-(difluoromethoxy)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C16H12ClF2N3O3S — CID 26587290

IUPACN-[3-chloro-4-(difluoromethoxy)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)Nc2ccc(OC(F)F)c(Cl)c2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C16H12ClF2N3O3S/c1-7-11-14(20-6-22(2)15(11)24)26-12(7)13(23)21-8-3-4-10(9(17)5-8)25-16(18)19/h3-6,16H,1-2H3,(H,21,23)
InChIKeySNSKFGMVLOCMDF-UHFFFAOYSA-N
MW399.81 g/mol
LogP3.81
Rot. Bonds4

About N-[3-chloro-4-(difluoromethoxy)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

N-[3-chloro-4-(difluoromethoxy)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 26587290) has the molecular formula C16H12ClF2N3O3S and a molecular weight of 399.81 g/mol. Its IUPAC name is N-[3-chloro-4-(difluoromethoxy)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(difluoromethoxy)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID26587290
Molecular FormulaC16H12ClF2N3O3S
Molecular Weight399.81 g/mol
Exact Mass399.03
IUPAC NameN-[3-chloro-4-(difluoromethoxy)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)Nc2ccc(OC(F)F)c(Cl)c2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C16H12ClF2N3O3S/c1-7-11-14(20-6-22(2)15(11)24)26-12(7)13(23)21-8-3-4-10(9(17)5-8)25-16(18)19/h3-6,16H,1-2H3,(H,21,23)
InChIKeySNSKFGMVLOCMDF-UHFFFAOYSA-N
XLogP3.81
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chlorophenyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23828047
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55778860
3,5-dimethyl-N-[3-(methylcarbamoyl)phenyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 18146247
3,5-dimethyl-4-oxo-N-[4-(propan-2-ylcarbamoylamino)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 38197107
N-(1H-indazol-5-yl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 134050835
N-[3-(cyclopropanecarbonylamino)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 38325807
N-[3-chloro-4-(difluoromethoxy)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 26901420
N-(2-fluoro-4-methylphenyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 26692384
3,5-dimethyl-4-oxo-N-(2-phenylpyrimidin-5-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 134009535
N-[3-chloro-4-(difluoromethoxy)phenyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 7942994
3,5-dimethyl-N-(5-methyl-2-pyridinyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 18106835
3-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409877

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 26587290) is N-[3-chloro-4-(difluoromethoxy)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(difluoromethoxy)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[3-chloro-4-(difluoromethoxy)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)Nc2ccc(OC(F)F)c(Cl)c2)sc2ncn(C)c(=O)c12.
What is the InChIKey of N-[3-chloro-4-(difluoromethoxy)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is SNSKFGMVLOCMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2N3O3S/c1-7-11-14(20-6-22(2)15(11)24)26-12(7)13(23)21-8-3-4-10(9(17)5-8)25-16(18)19/h3-6,16H,1-2H3,(H,21,23).
What are the key properties of N-[3-chloro-4-(difluoromethoxy)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
N-[3-chloro-4-(difluoromethoxy)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 399.81 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(difluoromethoxy)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 26587290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).