2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C23H21N3O2S2 — CID 2155177

IUPAC2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nc3c(c2=O)SCC3)cc1
InChIInChI=1S/C23H21N3O2S2/c1-15-6-8-17(9-7-15)26-22(28)21-18(11-13-29-21)24-23(26)30-14-20(27)25-12-10-16-4-2-3-5-19(16)25/h2-9H,10-14H2,1H3
InChIKeyUSSZNBHUENJRSD-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.87
Rot. Bonds4

About 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 2155177) has the molecular formula C23H21N3O2S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID2155177
Molecular FormulaC23H21N3O2S2
Molecular Weight435.57 g/mol
Exact Mass435.11
IUPAC Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nc3c(c2=O)SCC3)cc1
InChIInChI=1S/C23H21N3O2S2/c1-15-6-8-17(9-7-15)26-22(28)21-18(11-13-29-21)24-23(26)30-14-20(27)25-12-10-16-4-2-3-5-19(16)25/h2-9H,10-14H2,1H3
InChIKeyUSSZNBHUENJRSD-UHFFFAOYSA-N
XLogP3.87
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 2155177) is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is Cc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nc3c(c2=O)SCC3)cc1.
What is the InChIKey of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is USSZNBHUENJRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S2/c1-15-6-8-17(9-7-15)26-22(28)21-18(11-13-29-21)24-23(26)30-14-20(27)25-12-10-16-4-2-3-5-19(16)25/h2-9H,10-14H2,1H3.
What are the key properties of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 435.57 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 2155177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).