2-[[4-(5-methylfuran-2-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C21H25N4O3S+ — CID 9419052

IUPAC2-[[4-(5-methylfuran-2-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1ccc(C(=O)N2CC[NH+](Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)o1
InChIInChI=1S/C21H24N4O3S/c1-13-6-7-15(28-13)21(27)25-10-8-24(9-11-25)12-17-22-19(26)18-14-4-2-3-5-16(14)29-20(18)23-17/h6-7H,2-5,8-12H2,1H3,(H,22,23,26)/p+1
InChIKeyXMQYWYBCAONYJR-UHFFFAOYSA-O
MW413.52 g/mol
LogP1.31
Rot. Bonds3

About 2-[[4-(5-methylfuran-2-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[[4-(5-methylfuran-2-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 9419052) has the molecular formula C21H25N4O3S+ and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[[4-(5-methylfuran-2-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(5-methylfuran-2-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID9419052
Molecular FormulaC21H25N4O3S+
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC Name2-[[4-(5-methylfuran-2-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1ccc(C(=O)N2CC[NH+](Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)o1
InChIInChI=1S/C21H24N4O3S/c1-13-6-7-15(28-13)21(27)25-10-8-24(9-11-25)12-17-22-19(26)18-14-4-2-3-5-16(14)29-20(18)23-17/h6-7H,2-5,8-12H2,1H3,(H,22,23,26)/p+1
InChIKeyXMQYWYBCAONYJR-UHFFFAOYSA-O
XLogP1.31
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(5-methylfuran-2-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[[4-(2-methylquinoline-4-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2461886
(7R)-2-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2463661
2-[(4-phenylpiperazin-1-ium-1-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2653967
2-[[4-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 11909164
2-[[4-[2-[(1R)-cyclopent-2-en-1-yl]acetyl]piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8929800
2-[[4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 166189192
1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxamide
CID 2461098
2-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2653685
2-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27794218
2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26620828
methyl-[(5-methylfuran-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium
CID 8585170
2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2462107

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-methylfuran-2-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-(5-methylfuran-2-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 9419052) is 2-[[4-(5-methylfuran-2-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(5-methylfuran-2-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(5-methylfuran-2-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1ccc(C(=O)N2CC[NH+](Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)o1.
What is the InChIKey of 2-[[4-(5-methylfuran-2-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is XMQYWYBCAONYJR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N4O3S/c1-13-6-7-15(28-13)21(27)25-10-8-24(9-11-25)12-17-22-19(26)18-14-4-2-3-5-16(14)29-20(18)23-17/h6-7H,2-5,8-12H2,1H3,(H,22,23,26)/p+1.
What are the key properties of 2-[[4-(5-methylfuran-2-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[[4-(5-methylfuran-2-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 413.52 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-methylfuran-2-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 9419052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).