N-(4-chlorophenyl)-2-[[6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C23H22ClN3O2S2 — CID 3638603

IUPACN-(4-chlorophenyl)-2-[[6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCC1Cc2nc(SCC(=O)Nc3ccc(Cl)cc3)n(CCc3ccccc3)c(=O)c2S1
InChIInChI=1S/C23H22ClN3O2S2/c1-15-13-19-21(31-15)22(29)27(12-11-16-5-3-2-4-6-16)23(26-19)30-14-20(28)25-18-9-7-17(24)8-10-18/h2-10,15H,11-14H2,1H3,(H,25,28)
InChIKeyDPIAQQNPLWXRCB-UHFFFAOYSA-N
MW472.04 g/mol
LogP4.91
Rot. Bonds7

About N-(4-chlorophenyl)-2-[[6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(4-chlorophenyl)-2-[[6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 3638603) has the molecular formula C23H22ClN3O2S2 and a molecular weight of 472.04 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[[6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID3638603
Molecular FormulaC23H22ClN3O2S2
Molecular Weight472.04 g/mol
Exact Mass471.08
IUPAC NameN-(4-chlorophenyl)-2-[[6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCC1Cc2nc(SCC(=O)Nc3ccc(Cl)cc3)n(CCc3ccccc3)c(=O)c2S1
InChIInChI=1S/C23H22ClN3O2S2/c1-15-13-19-21(31-15)22(29)27(12-11-16-5-3-2-4-6-16)23(26-19)30-14-20(28)25-18-9-7-17(24)8-10-18/h2-10,15H,11-14H2,1H3,(H,25,28)
InChIKeyDPIAQQNPLWXRCB-UHFFFAOYSA-N
XLogP4.91
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.04
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[[6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[[6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 3638603) is N-(4-chlorophenyl)-2-[[6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[[6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[[6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is CC1Cc2nc(SCC(=O)Nc3ccc(Cl)cc3)n(CCc3ccccc3)c(=O)c2S1.
What is the InChIKey of N-(4-chlorophenyl)-2-[[6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is DPIAQQNPLWXRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2S2/c1-15-13-19-21(31-15)22(29)27(12-11-16-5-3-2-4-6-16)23(26-19)30-14-20(28)25-18-9-7-17(24)8-10-18/h2-10,15H,11-14H2,1H3,(H,25,28).
What are the key properties of N-(4-chlorophenyl)-2-[[6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(4-chlorophenyl)-2-[[6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 472.04 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[[6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3638603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).