ethyl 2,5-dimethyl-4-(3-methylsulfonylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate

C15H21N3O4S2 — CID 47069019

IUPACethyl 2,5-dimethyl-4-(3-methylsulfonylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(NCCCS(C)(=O)=O)c2c1C
InChIInChI=1S/C15H21N3O4S2/c1-5-22-15(19)12-9(2)11-13(16-7-6-8-24(4,20)21)17-10(3)18-14(11)23-12/h5-8H2,1-4H3,(H,16,17,18)
InChIKeyNDRSIBBFGDSQJP-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.33
Rot. Bonds7

About ethyl 2,5-dimethyl-4-(3-methylsulfonylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2,5-dimethyl-4-(3-methylsulfonylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 47069019) has the molecular formula C15H21N3O4S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-(3-methylsulfonylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-(3-methylsulfonylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID47069019
Molecular FormulaC15H21N3O4S2
Molecular Weight371.48 g/mol
Exact Mass371.10
IUPAC Nameethyl 2,5-dimethyl-4-(3-methylsulfonylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(NCCCS(C)(=O)=O)c2c1C
InChIInChI=1S/C15H21N3O4S2/c1-5-22-15(19)12-9(2)11-13(16-7-6-8-24(4,20)21)17-10(3)18-14(11)23-12/h5-8H2,1-4H3,(H,16,17,18)
InChIKeyNDRSIBBFGDSQJP-UHFFFAOYSA-N
XLogP2.33
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-(3-methylsulfonylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-(3-methylsulfonylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate (CID 47069019) is ethyl 2,5-dimethyl-4-(3-methylsulfonylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-(3-methylsulfonylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-(3-methylsulfonylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)nc(NCCCS(C)(=O)=O)c2c1C.
What is the InChIKey of ethyl 2,5-dimethyl-4-(3-methylsulfonylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is NDRSIBBFGDSQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S2/c1-5-22-15(19)12-9(2)11-13(16-7-6-8-24(4,20)21)17-10(3)18-14(11)23-12/h5-8H2,1-4H3,(H,16,17,18).
What are the key properties of ethyl 2,5-dimethyl-4-(3-methylsulfonylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2,5-dimethyl-4-(3-methylsulfonylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-(3-methylsulfonylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 47069019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).