1-(diethylamino)propan-2-yl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate

C14H21N3O3S — CID 90865095

IUPAC1-(diethylamino)propan-2-yl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCN(CC)CC(C)OC(=O)c1cc2c(s1)NCNC2=O
InChIInChI=1S/C14H21N3O3S/c1-4-17(5-2)7-9(3)20-14(19)11-6-10-12(18)15-8-16-13(10)21-11/h6,9,16H,4-5,7-8H2,1-3H3,(H,15,18)
InChIKeyNPDNSLKSGBKMCV-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.75
Rot. Bonds6

About 1-(diethylamino)propan-2-yl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate

1-(diethylamino)propan-2-yl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 90865095) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-(diethylamino)propan-2-yl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name1-(diethylamino)propan-2-yl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID90865095
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name1-(diethylamino)propan-2-yl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCN(CC)CC(C)OC(=O)c1cc2c(s1)NCNC2=O
InChIInChI=1S/C14H21N3O3S/c1-4-17(5-2)7-9(3)20-14(19)11-6-10-12(18)15-8-16-13(10)21-11/h6,9,16H,4-5,7-8H2,1-3H3,(H,15,18)
InChIKeyNPDNSLKSGBKMCV-UHFFFAOYSA-N
XLogP1.75
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(diethylamino)propan-2-yl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 1-(diethylamino)propan-2-yl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 90865095) is 1-(diethylamino)propan-2-yl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 1-(diethylamino)propan-2-yl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 1-(diethylamino)propan-2-yl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate is CCN(CC)CC(C)OC(=O)c1cc2c(s1)NCNC2=O.
What is the InChIKey of 1-(diethylamino)propan-2-yl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is NPDNSLKSGBKMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-4-17(5-2)7-9(3)20-14(19)11-6-10-12(18)15-8-16-13(10)21-11/h6,9,16H,4-5,7-8H2,1-3H3,(H,15,18).
What are the key properties of 1-(diethylamino)propan-2-yl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
1-(diethylamino)propan-2-yl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 311.41 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)propan-2-yl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 90865095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).