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

C23H29N4O2S+ — CID 11909164

IUPAC2-[[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
SMILESO=C([C@H]1C[C@@H]2C=C[C@H]1C2)N1CC[NH+](Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1
InChIInChI=1S/C23H28N4O2S/c28-21-20-16-3-1-2-4-18(16)30-22(20)25-19(24-21)13-26-7-9-27(10-8-26)23(29)17-12-14-5-6-15(17)11-14/h5-6,14-15,17H,1-4,7-13H2,(H,24,25,28)/p+1/t14-,15+,17+/m1/s1
InChIKeyKROYFJNXTSYMTI-VYDXJSESSA-O
MW425.58 g/mol
LogP1.30
Rot. Bonds3

About 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

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 (PubChem CID 11909164) has the molecular formula C23H29N4O2S+ and a molecular weight of 425.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID11909164
Molecular FormulaC23H29N4O2S+
Molecular Weight425.58 g/mol
Exact Mass425.20
IUPAC Name2-[[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
SMILESO=C([C@H]1C[C@@H]2C=C[C@H]1C2)N1CC[NH+](Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1
InChIInChI=1S/C23H28N4O2S/c28-21-20-16-3-1-2-4-18(16)30-22(20)25-19(24-21)13-26-7-9-27(10-8-26)23(29)17-12-14-5-6-15(17)11-14/h5-6,14-15,17H,1-4,7-13H2,(H,24,25,28)/p+1/t14-,15+,17+/m1/s1
InChIKeyKROYFJNXTSYMTI-VYDXJSESSA-O
XLogP1.30
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-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
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-phenylpiperazin-1-ium-1-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2653967
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
2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8602587
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-(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
(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
ethyl (3S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxylate
CID 8014448
2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8928956
3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanal
CID 134490965

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C([C@H]1C[C@@H]2C=C[C@H]1C2)N1CC[NH+](Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1.
What is the InChIKey of 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?
The InChIKey is KROYFJNXTSYMTI-VYDXJSESSA-O. The full InChI is InChI=1S/C23H28N4O2S/c28-21-20-16-3-1-2-4-18(16)30-22(20)25-19(24-21)13-26-7-9-27(10-8-26)23(29)17-12-14-5-6-15(17)11-14/h5-6,14-15,17H,1-4,7-13H2,(H,24,25,28)/p+1/t14-,15+,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 425.58 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11909164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).