N-(4-chloro-2-fluorophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide

C16H13ClFN3O2S2 — CID 51235189

IUPACN-(4-chloro-2-fluorophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
SMILESCC(Sc1nc2sccc2c(=O)n1C)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C16H13ClFN3O2S2/c1-8(13(22)19-12-4-3-9(17)7-11(12)18)25-16-20-14-10(5-6-24-14)15(23)21(16)2/h3-8H,1-2H3,(H,19,22)
InChIKeyZUNVQHUGFIUEDQ-UHFFFAOYSA-N
MW397.88 g/mol
LogP3.91
Rot. Bonds4

About N-(4-chloro-2-fluorophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide

N-(4-chloro-2-fluorophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide (PubChem CID 51235189) has the molecular formula C16H13ClFN3O2S2 and a molecular weight of 397.88 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
PubChem CID51235189
Molecular FormulaC16H13ClFN3O2S2
Molecular Weight397.88 g/mol
Exact Mass397.01
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
SMILESCC(Sc1nc2sccc2c(=O)n1C)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C16H13ClFN3O2S2/c1-8(13(22)19-12-4-3-9(17)7-11(12)18)25-16-20-14-10(5-6-24-14)15(23)21(16)2/h3-8H,1-2H3,(H,19,22)
InChIKeyZUNVQHUGFIUEDQ-UHFFFAOYSA-N
XLogP3.91
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 46824944
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 42980726
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 42973241
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 8852170
(2R)-N-(4-chloro-2-fluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8939161
(2R)-N-(4-chloro-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
CID 8985849
N-(2-fluorophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772809
N-(2,6-difluorophenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 18091213
N-(2,4-difluorophenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide
CID 46630035
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,4,6-trichlorophenyl)acetamide
CID 35772750
N-(2,4-difluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51280586
(2R)-N-(2-fluorophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
CID 2491383

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide (CID 51235189) is N-(4-chloro-2-fluorophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide is CC(Sc1nc2sccc2c(=O)n1C)C(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The InChIKey is ZUNVQHUGFIUEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O2S2/c1-8(13(22)19-12-4-3-9(17)7-11(12)18)25-16-20-14-10(5-6-24-14)15(23)21(16)2/h3-8H,1-2H3,(H,19,22).
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
N-(4-chloro-2-fluorophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide has a molecular weight of 397.88 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 51235189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).