2-[[1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C25H26N4O2S2 — CID 46699938

IUPAC2-[[1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSC(C)C(=O)N3CC=C(c4c[nH]c5ccccc45)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C25H26N4O2S2/c1-14-15(2)33-24-22(14)23(30)27-21(28-24)13-32-16(3)25(31)29-10-8-17(9-11-29)19-12-26-20-7-5-4-6-18(19)20/h4-8,12,16,26H,9-11,13H2,1-3H3,(H,27,28,30)
InChIKeyKKJZBSIIEJUZOI-UHFFFAOYSA-N
MW478.64 g/mol
LogP5.02
Rot. Bonds5

About 2-[[1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 46699938) has the molecular formula C25H26N4O2S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 2-[[1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID46699938
Molecular FormulaC25H26N4O2S2
Molecular Weight478.64 g/mol
Exact Mass478.15
IUPAC Name2-[[1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSC(C)C(=O)N3CC=C(c4c[nH]c5ccccc45)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C25H26N4O2S2/c1-14-15(2)33-24-22(14)23(30)27-21(28-24)13-32-16(3)25(31)29-10-8-17(9-11-29)19-12-26-20-7-5-4-6-18(19)20/h4-8,12,16,26H,9-11,13H2,1-3H3,(H,27,28,30)
InChIKeyKKJZBSIIEJUZOI-UHFFFAOYSA-N
XLogP5.02
TPSA81.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 55646196
2-[[1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 24542066
2-[[1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 56512152
2-[[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46589882
5,6-dimethyl-2-[[1-oxo-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 55492743
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-hydroxyphenyl)propanamide
CID 18126252
5,6-dimethyl-2-[[1-oxo-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 55329711
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
CID 18106396
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N,N-dimethylpropanamide
CID 46652400
(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7588553
(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(1-phenylcyclobutyl)methyl]propanamide
CID 41412641
5,6-dimethyl-2-[[1-(6-nitro-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 55483515

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 46699938) is 2-[[1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CSC(C)C(=O)N3CC=C(c4c[nH]c5ccccc45)CC3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[[1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KKJZBSIIEJUZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S2/c1-14-15(2)33-24-22(14)23(30)27-21(28-24)13-32-16(3)25(31)29-10-8-17(9-11-29)19-12-26-20-7-5-4-6-18(19)20/h4-8,12,16,26H,9-11,13H2,1-3H3,(H,27,28,30).
What are the key properties of 2-[[1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 478.64 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46699938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).