methyl 2-[[[(2S)-2-hydroxybutyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C18H27N3O5S — CID 93195609

IUPACmethyl 2-[[[(2S)-2-hydroxybutyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCC[C@H](O)CN(CCCOC)Cc1nc2sc(C(=O)OC)c(C)c2c(=O)[nH]1
InChIInChI=1S/C18H27N3O5S/c1-5-12(22)9-21(7-6-8-25-3)10-13-19-16(23)14-11(2)15(18(24)26-4)27-17(14)20-13/h12,22H,5-10H2,1-4H3,(H,19,20,23)/t12-/m0/s1
InChIKeyQGTQEDNNSBBLPZ-LBPRGKRZSA-N
MW397.50 g/mol
LogP1.69
Rot. Bonds10

About methyl 2-[[[(2S)-2-hydroxybutyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

methyl 2-[[[(2S)-2-hydroxybutyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 93195609) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is methyl 2-[[[(2S)-2-hydroxybutyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[[(2S)-2-hydroxybutyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID93195609
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Namemethyl 2-[[[(2S)-2-hydroxybutyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCC[C@H](O)CN(CCCOC)Cc1nc2sc(C(=O)OC)c(C)c2c(=O)[nH]1
InChIInChI=1S/C18H27N3O5S/c1-5-12(22)9-21(7-6-8-25-3)10-13-19-16(23)14-11(2)15(18(24)26-4)27-17(14)20-13/h12,22H,5-10H2,1-4H3,(H,19,20,23)/t12-/m0/s1
InChIKeyQGTQEDNNSBBLPZ-LBPRGKRZSA-N
XLogP1.69
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[[(2R)-2-hydroxy-3-methoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195774
ethyl 2-[[[(2R)-3-ethoxy-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195455
methyl 2-[[[(2R)-3-ethoxy-2-hydroxypropyl]-(2-methoxyethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195571
ethyl 2-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195770
ethyl 2-[[[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195768
ethyl 2-[[[(2S)-2-hydroxybutyl]-prop-2-enylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195465
methyl 5-ethyl-2-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(3-methoxypropyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195492
ethyl 2-[[[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]-(2-methoxyethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195718
2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018006
2-[[2-hydroxybutyl(3-methoxypropyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839501
prop-2-enyl 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-(2-methoxyethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46018646
methyl 2-[[[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195891

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(2S)-2-hydroxybutyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2-[[[(2S)-2-hydroxybutyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 93195609) is methyl 2-[[[(2S)-2-hydroxybutyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-[[[(2S)-2-hydroxybutyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-[[[(2S)-2-hydroxybutyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CC[C@H](O)CN(CCCOC)Cc1nc2sc(C(=O)OC)c(C)c2c(=O)[nH]1.
What is the InChIKey of methyl 2-[[[(2S)-2-hydroxybutyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is QGTQEDNNSBBLPZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-5-12(22)9-21(7-6-8-25-3)10-13-19-16(23)14-11(2)15(18(24)26-4)27-17(14)20-13/h12,22H,5-10H2,1-4H3,(H,19,20,23)/t12-/m0/s1.
What are the key properties of methyl 2-[[[(2S)-2-hydroxybutyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 2-[[[(2S)-2-hydroxybutyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 1.69, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[(2S)-2-hydroxybutyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 93195609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).