N-(3-chloro-4-methylphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C21H17ClFN3O2S2 — CID 2155411

IUPACN-(3-chloro-4-methylphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(F)cc2)SCC3)cc1Cl
InChIInChI=1S/C21H17ClFN3O2S2/c1-12-2-5-14(10-16(12)22)24-18(27)11-30-21-25-17-8-9-29-19(17)20(28)26(21)15-6-3-13(23)4-7-15/h2-7,10H,8-9,11H2,1H3,(H,24,27)
InChIKeyMBLYDHZNJUFNDW-UHFFFAOYSA-N
MW461.97 g/mol
LogP4.71
Rot. Bonds5

About N-(3-chloro-4-methylphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(3-chloro-4-methylphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 2155411) has the molecular formula C21H17ClFN3O2S2 and a molecular weight of 461.97 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID2155411
Molecular FormulaC21H17ClFN3O2S2
Molecular Weight461.97 g/mol
Exact Mass461.04
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(F)cc2)SCC3)cc1Cl
InChIInChI=1S/C21H17ClFN3O2S2/c1-12-2-5-14(10-16(12)22)24-18(27)11-30-21-25-17-8-9-29-19(17)20(28)26(21)15-6-3-13(23)4-7-15/h2-7,10H,8-9,11H2,1H3,(H,24,27)
InChIKeyMBLYDHZNJUFNDW-UHFFFAOYSA-N
XLogP4.71
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 2155411) is N-(3-chloro-4-methylphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(F)cc2)SCC3)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is MBLYDHZNJUFNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O2S2/c1-12-2-5-14(10-16(12)22)24-18(27)11-30-21-25-17-8-9-29-19(17)20(28)26(21)15-6-3-13(23)4-7-15/h2-7,10H,8-9,11H2,1H3,(H,24,27).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(3-chloro-4-methylphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 461.97 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2155411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).