propan-2-yl 3-[2-(butylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C17H23N3O4S — CID 2076457

IUPACpropan-2-yl 3-[2-(butylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCCNC(=O)Cn1cnc2sc(C(=O)OC(C)C)c(C)c2c1=O
InChIInChI=1S/C17H23N3O4S/c1-5-6-7-18-12(21)8-20-9-19-15-13(16(20)22)11(4)14(25-15)17(23)24-10(2)3/h9-10H,5-8H2,1-4H3,(H,18,21)
InChIKeyAHNAPPSMFCPXBU-UHFFFAOYSA-N
MW365.46 g/mol
LogP2.25
Rot. Bonds7

About propan-2-yl 3-[2-(butylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

propan-2-yl 3-[2-(butylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2076457) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is propan-2-yl 3-[2-(butylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[2-(butylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2076457
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Namepropan-2-yl 3-[2-(butylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCCNC(=O)Cn1cnc2sc(C(=O)OC(C)C)c(C)c2c1=O
InChIInChI=1S/C17H23N3O4S/c1-5-6-7-18-12(21)8-20-9-19-15-13(16(20)22)11(4)14(25-15)17(23)24-10(2)3/h9-10H,5-8H2,1-4H3,(H,18,21)
InChIKeyAHNAPPSMFCPXBU-UHFFFAOYSA-N
XLogP2.25
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-[2-(butylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23410645
ethyl 5-methyl-4-oxo-3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 8809490
ethyl 3-[2-(butylcarbamoylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 8734585
propan-2-yl 5-methyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 733591
ethyl 3-[2-[[(2S)-2-ethylhexyl]amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 8809479
propan-2-yl 5-methyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 1193963
propan-2-yl 3-[2-(4-fluorophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 20999345
methyl 2-[[5-methyl-4-oxo-3-[2-oxo-2-(propylamino)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
CID 5205869
propan-2-yl 3-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40824396
propan-2-yl 3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40859847
propan-2-yl 3-[(4-bromophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40824395
methyl 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate
CID 3358713

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[2-(butylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl 3-[2-(butylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 2076457) is propan-2-yl 3-[2-(butylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl 3-[2-(butylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl 3-[2-(butylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCCCNC(=O)Cn1cnc2sc(C(=O)OC(C)C)c(C)c2c1=O.
What is the InChIKey of propan-2-yl 3-[2-(butylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is AHNAPPSMFCPXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-5-6-7-18-12(21)8-20-9-19-15-13(16(20)22)11(4)14(25-15)17(23)24-10(2)3/h9-10H,5-8H2,1-4H3,(H,18,21).
What are the key properties of propan-2-yl 3-[2-(butylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
propan-2-yl 3-[2-(butylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 365.46 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[2-(butylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2076457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).