cycloheptyl-[(1S)-1-(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]azanium

C19H28N3O3S+ — CID 8853346

IUPACcycloheptyl-[(1S)-1-(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]azanium
SMILESCCOC(=O)c1sc2nc([C@H](C)[NH2+]C3CCCCCC3)[nH]c(=O)c2c1C
InChIInChI=1S/C19H27N3O3S/c1-4-25-19(24)15-11(2)14-17(23)21-16(22-18(14)26-15)12(3)20-13-9-7-5-6-8-10-13/h12-13,20H,4-10H2,1-3H3,(H,21,22,23)/p+1/t12-/m0/s1
InChIKeyQDPZHAJCOKJCDF-LBPRGKRZSA-O
MW378.52 g/mol
LogP2.82
Rot. Bonds5

About cycloheptyl-[(1S)-1-(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]azanium

cycloheptyl-[(1S)-1-(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]azanium (PubChem CID 8853346) has the molecular formula C19H28N3O3S+ and a molecular weight of 378.52 g/mol. Its IUPAC name is cycloheptyl-[(1S)-1-(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]azanium.

Molecular Properties

Compound Namecycloheptyl-[(1S)-1-(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]azanium
PubChem CID8853346
Molecular FormulaC19H28N3O3S+
Molecular Weight378.52 g/mol
Exact Mass378.18
IUPAC Namecycloheptyl-[(1S)-1-(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]azanium
SMILESCCOC(=O)c1sc2nc([C@H](C)[NH2+]C3CCCCCC3)[nH]c(=O)c2c1C
InChIInChI=1S/C19H27N3O3S/c1-4-25-19(24)15-11(2)14-17(23)21-16(22-18(14)26-15)12(3)20-13-9-7-5-6-8-10-13/h12-13,20H,4-10H2,1-3H3,(H,21,22,23)/p+1/t12-/m0/s1
InChIKeyQDPZHAJCOKJCDF-LBPRGKRZSA-O
XLogP2.82
TPSA88.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(1S)-1-(cyclopentanecarbonyloxy)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7932820
ethyl 2-[(1R)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 11930090
ethyl 5-methyl-2-[(1S)-1-[(1S,2S)-2-methylcyclopropanecarbonyl]oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 11911050
ethyl 5-methyl-4-oxo-2-[1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 55842245
ethyl 2-[(1R)-1-(2-methoxyacetyl)oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7649363
ethyl 2-benzhydryl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868679
ethyl 2-[(1R)-1-(3,5-dimethylbenzoyl)oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7932891
ethyl 2-[1-(2-bromophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 24527844
ethyl 2-[[cyclohexyl(2-hydroxybutyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42839738
ethyl 2-(1-hydroxyethenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 143679539
ethyl 2-[(1S)-1-(4-methoxybenzoyl)oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7374659
ethyl 5-methyl-2-[(1S)-1-(2-methylbenzoyl)oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7247427

Frequently Asked Questions

What is the IUPAC name of cycloheptyl-[(1S)-1-(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]azanium?
The IUPAC name of cycloheptyl-[(1S)-1-(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]azanium (CID 8853346) is cycloheptyl-[(1S)-1-(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]azanium.
What is the SMILES notation for cycloheptyl-[(1S)-1-(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]azanium?
The canonical SMILES for cycloheptyl-[(1S)-1-(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]azanium is CCOC(=O)c1sc2nc([C@H](C)[NH2+]C3CCCCCC3)[nH]c(=O)c2c1C.
What is the InChIKey of cycloheptyl-[(1S)-1-(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]azanium?
The InChIKey is QDPZHAJCOKJCDF-LBPRGKRZSA-O. The full InChI is InChI=1S/C19H27N3O3S/c1-4-25-19(24)15-11(2)14-17(23)21-16(22-18(14)26-15)12(3)20-13-9-7-5-6-8-10-13/h12-13,20H,4-10H2,1-3H3,(H,21,22,23)/p+1/t12-/m0/s1.
What are the key properties of cycloheptyl-[(1S)-1-(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]azanium?
cycloheptyl-[(1S)-1-(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]azanium has a molecular weight of 378.52 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl-[(1S)-1-(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]azanium is sourced from PubChem (CID 8853346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).