[(2S)-oxolan-2-yl]methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-(thiophen-2-ylmethyl)azanium

C20H24N3O2S2+ — CID 8784963

IUPAC[(2S)-oxolan-2-yl]methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-(thiophen-2-ylmethyl)azanium
SMILESO=c1[nH]c(C[NH+](Cc2cccs2)C[C@@H]2CCCO2)nc2sc3c(c12)CCC3
InChIInChI=1S/C20H23N3O2S2/c24-19-18-15-6-1-7-16(15)27-20(18)22-17(21-19)12-23(10-13-4-2-8-25-13)11-14-5-3-9-26-14/h3,5,9,13H,1-2,4,6-8,10-12H2,(H,21,22,24)/p+1/t13-/m0/s1
InChIKeyLLTHPDBEKRGSBM-ZDUSSCGKSA-O
MW402.57 g/mol
LogP2.30
Rot. Bonds6

About [(2S)-oxolan-2-yl]methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-(thiophen-2-ylmethyl)azanium

[(2S)-oxolan-2-yl]methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-(thiophen-2-ylmethyl)azanium (PubChem CID 8784963) has the molecular formula C20H24N3O2S2+ and a molecular weight of 402.57 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-(thiophen-2-ylmethyl)azanium
PubChem CID8784963
Molecular FormulaC20H24N3O2S2+
Molecular Weight402.57 g/mol
Exact Mass402.13
IUPAC Name[(2S)-oxolan-2-yl]methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-(thiophen-2-ylmethyl)azanium
SMILESO=c1[nH]c(C[NH+](Cc2cccs2)C[C@@H]2CCCO2)nc2sc3c(c12)CCC3
InChIInChI=1S/C20H23N3O2S2/c24-19-18-15-6-1-7-16(15)27-20(18)22-17(21-19)12-23(10-13-4-2-8-25-13)11-14-5-3-9-26-14/h3,5,9,13H,1-2,4,6-8,10-12H2,(H,21,22,24)/p+1/t13-/m0/s1
InChIKeyLLTHPDBEKRGSBM-ZDUSSCGKSA-O
XLogP2.30
TPSA59.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-oxolan-2-yl]methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-(thiophen-2-ylmethyl)azanium with MolForge

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Related Compounds

2-[[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8784962
(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 135751392
7-methyl-2-[1-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 78807646
2-methoxy-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3206592
3-fluoro-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)benzamide
CID 3206589
N-[2-(oxolan-2-yl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 55544773
methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium
CID 135756692
5-thiophen-2-yl-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 804280
10-(2,2-dimethylpropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 146048558
10-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 5029688
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
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 [(2S)-oxolan-2-yl]methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-(thiophen-2-ylmethyl)azanium?
The IUPAC name of [(2S)-oxolan-2-yl]methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-(thiophen-2-ylmethyl)azanium (CID 8784963) is [(2S)-oxolan-2-yl]methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for [(2S)-oxolan-2-yl]methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for [(2S)-oxolan-2-yl]methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-(thiophen-2-ylmethyl)azanium is O=c1[nH]c(C[NH+](Cc2cccs2)C[C@@H]2CCCO2)nc2sc3c(c12)CCC3.
What is the InChIKey of [(2S)-oxolan-2-yl]methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-(thiophen-2-ylmethyl)azanium?
The InChIKey is LLTHPDBEKRGSBM-ZDUSSCGKSA-O. The full InChI is InChI=1S/C20H23N3O2S2/c24-19-18-15-6-1-7-16(15)27-20(18)22-17(21-19)12-23(10-13-4-2-8-25-13)11-14-5-3-9-26-14/h3,5,9,13H,1-2,4,6-8,10-12H2,(H,21,22,24)/p+1/t13-/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-(thiophen-2-ylmethyl)azanium?
[(2S)-oxolan-2-yl]methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-(thiophen-2-ylmethyl)azanium has a molecular weight of 402.57 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxolan-2-yl]methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 8784963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).