methyl-[(5-methylfuran-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium

C18H22N3O2S+ — CID 8585170

IUPACmethyl-[(5-methylfuran-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium
SMILESCc1ccc(C[NH+](C)Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)o1
InChIInChI=1S/C18H21N3O2S/c1-11-7-8-12(23-11)9-21(2)10-15-19-17(22)16-13-5-3-4-6-14(13)24-18(16)20-15/h7-8H,3-6,9-10H2,1-2H3,(H,19,20,22)/p+1
InChIKeyIMDODLAPSKEGHS-UHFFFAOYSA-O
MW344.46 g/mol
LogP1.98
Rot. Bonds4

About methyl-[(5-methylfuran-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium

methyl-[(5-methylfuran-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium (PubChem CID 8585170) has the molecular formula C18H22N3O2S+ and a molecular weight of 344.46 g/mol. Its IUPAC name is methyl-[(5-methylfuran-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium.

Molecular Properties

Compound Namemethyl-[(5-methylfuran-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium
PubChem CID8585170
Molecular FormulaC18H22N3O2S+
Molecular Weight344.46 g/mol
Exact Mass344.14
IUPAC Namemethyl-[(5-methylfuran-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium
SMILESCc1ccc(C[NH+](C)Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)o1
InChIInChI=1S/C18H21N3O2S/c1-11-7-8-12(23-11)9-21(2)10-15-19-17(22)16-13-5-3-4-6-14(13)24-18(16)20-15/h7-8H,3-6,9-10H2,1-2H3,(H,19,20,22)/p+1
InChIKeyIMDODLAPSKEGHS-UHFFFAOYSA-O
XLogP1.98
TPSA63.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 31799456
methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-[(2,3,4-trimethoxyphenyl)methyl]azanium
CID 2508396
(4-ethoxy-3-methoxyphenyl)methyl-methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]azanium
CID 2690650
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
2-[(N-methylanilino)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2697513
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-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2411459
2-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 978210
3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanal
CID 134490965
2-[(2,3,5,6-tetramethylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7536389
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-methylbenzoate
CID 2409356

Frequently Asked Questions

What is the IUPAC name of methyl-[(5-methylfuran-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium?
The IUPAC name of 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) is methyl-[(5-methylfuran-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium.
What is the SMILES notation for methyl-[(5-methylfuran-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium?
The canonical SMILES for methyl-[(5-methylfuran-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium is Cc1ccc(C[NH+](C)Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)o1.
What is the InChIKey of methyl-[(5-methylfuran-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium?
The InChIKey is IMDODLAPSKEGHS-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3O2S/c1-11-7-8-12(23-11)9-21(2)10-15-19-17(22)16-13-5-3-4-6-14(13)24-18(16)20-15/h7-8H,3-6,9-10H2,1-2H3,(H,19,20,22)/p+1.
What are the key properties of methyl-[(5-methylfuran-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium?
methyl-[(5-methylfuran-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium has a molecular weight of 344.46 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(5-methylfuran-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium is sourced from PubChem (CID 8585170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).