3-[2-[4-[[3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-1-yl]ethyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C26H28N6O2S2 — CID 14013522

IUPAC3-[2-[4-[[3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-1-yl]ethyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)n(CCN3CCC(Cc4nc5cccnc5n4Cc4ccco4)CC3)c(=S)[nH]c2s1
InChIInChI=1S/C26H28N6O2S2/c1-17-14-20-24(36-17)29-26(35)31(25(20)33)12-11-30-9-6-18(7-10-30)15-22-28-21-5-2-8-27-23(21)32(22)16-19-4-3-13-34-19/h2-5,8,13-14,18H,6-7,9-12,15-16H2,1H3,(H,29,35)
InChIKeyNIEJLVZIIDNOFW-UHFFFAOYSA-N
MW520.68 g/mol
LogP4.77
Rot. Bonds7

About 3-[2-[4-[[3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-1-yl]ethyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

3-[2-[4-[[3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-1-yl]ethyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 14013522) has the molecular formula C26H28N6O2S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is 3-[2-[4-[[3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-1-yl]ethyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[4-[[3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-1-yl]ethyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID14013522
Molecular FormulaC26H28N6O2S2
Molecular Weight520.68 g/mol
Exact Mass520.17
IUPAC Name3-[2-[4-[[3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-1-yl]ethyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)n(CCN3CCC(Cc4nc5cccnc5n4Cc4ccco4)CC3)c(=S)[nH]c2s1
InChIInChI=1S/C26H28N6O2S2/c1-17-14-20-24(36-17)29-26(35)31(25(20)33)12-11-30-9-6-18(7-10-30)15-22-28-21-5-2-8-27-23(21)32(22)16-19-4-3-13-34-19/h2-5,8,13-14,18H,6-7,9-12,15-16H2,1H3,(H,29,35)
InChIKeyNIEJLVZIIDNOFW-UHFFFAOYSA-N
XLogP4.77
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.68
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-1-yl]ethyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-[4-[[3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-1-yl]ethyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 14013522) is 3-[2-[4-[[3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-1-yl]ethyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[4-[[3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-1-yl]ethyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-[4-[[3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-1-yl]ethyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is Cc1cc2c(=O)n(CCN3CCC(Cc4nc5cccnc5n4Cc4ccco4)CC3)c(=S)[nH]c2s1.
What is the InChIKey of 3-[2-[4-[[3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-1-yl]ethyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is NIEJLVZIIDNOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2S2/c1-17-14-20-24(36-17)29-26(35)31(25(20)33)12-11-30-9-6-18(7-10-30)15-22-28-21-5-2-8-27-23(21)32(22)16-19-4-3-13-34-19/h2-5,8,13-14,18H,6-7,9-12,15-16H2,1H3,(H,29,35).
What are the key properties of 3-[2-[4-[[3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-1-yl]ethyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-[2-[4-[[3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-1-yl]ethyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 520.68 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-1-yl]ethyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 14013522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).