methyl-[[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium

C23H24N3OS2+ — CID 8784592

IUPACmethyl-[[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
SMILESCc1ccc(-c2csc3nc(C[NH+](C)[C@H]4CCCc5ccccc54)[nH]c(=O)c23)s1
InChIInChI=1S/C23H23N3OS2/c1-14-10-11-19(29-14)17-13-28-23-21(17)22(27)24-20(25-23)12-26(2)18-9-5-7-15-6-3-4-8-16(15)18/h3-4,6,8,10-11,13,18H,5,7,9,12H2,1-2H3,(H,24,25,27)/p+1/t18-/m0/s1
InChIKeyKDJVQNSWYYRGAB-SFHVURJKSA-O
MW422.60 g/mol
LogP4.11
Rot. Bonds4

About methyl-[[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium

methyl-[[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium (PubChem CID 8784592) has the molecular formula C23H24N3OS2+ and a molecular weight of 422.60 g/mol. Its IUPAC name is methyl-[[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium.

Molecular Properties

Compound Namemethyl-[[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
PubChem CID8784592
Molecular FormulaC23H24N3OS2+
Molecular Weight422.60 g/mol
Exact Mass422.14
IUPAC Namemethyl-[[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
SMILESCc1ccc(-c2csc3nc(C[NH+](C)[C@H]4CCCc5ccccc54)[nH]c(=O)c23)s1
InChIInChI=1S/C23H23N3OS2/c1-14-10-11-19(29-14)17-13-28-23-21(17)22(27)24-20(25-23)12-26(2)18-9-5-7-15-6-3-4-8-16(15)18/h3-4,6,8,10-11,13,18H,5,7,9,12H2,1-2H3,(H,24,25,27)/p+1/t18-/m0/s1
InChIKeyKDJVQNSWYYRGAB-SFHVURJKSA-O
XLogP4.11
TPSA50.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl-[[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium with MolForge

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Related Compounds

2-(chloromethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 4962319
5-(5-methylthiophen-2-yl)-2-(phenoxymethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 60528151
2-(azocan-1-ylmethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784587
2-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784534
methyl-[[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8784724
5-(5-methylthiophen-2-yl)-2-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784675
2-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784528
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 24623048
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2516001
(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 41071620
(2,4-dimethylphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium
CID 8784734
5-(5-methylthiophen-2-yl)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 55535753

Frequently Asked Questions

What is the IUPAC name of methyl-[[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
The IUPAC name of methyl-[[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium (CID 8784592) is methyl-[[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium.
What is the SMILES notation for methyl-[[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
The canonical SMILES for methyl-[[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium is Cc1ccc(-c2csc3nc(C[NH+](C)[C@H]4CCCc5ccccc54)[nH]c(=O)c23)s1.
What is the InChIKey of methyl-[[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
The InChIKey is KDJVQNSWYYRGAB-SFHVURJKSA-O. The full InChI is InChI=1S/C23H23N3OS2/c1-14-10-11-19(29-14)17-13-28-23-21(17)22(27)24-20(25-23)12-26(2)18-9-5-7-15-6-3-4-8-16(15)18/h3-4,6,8,10-11,13,18H,5,7,9,12H2,1-2H3,(H,24,25,27)/p+1/t18-/m0/s1.
What are the key properties of methyl-[[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
methyl-[[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium has a molecular weight of 422.60 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium is sourced from PubChem (CID 8784592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).