N-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]-5-propan-2-yl-1,3-oxazole-4-carboxamide

C17H20N4O3S — CID 118766728

IUPACN-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]-5-propan-2-yl-1,3-oxazole-4-carboxamide
SMILESCc1sc2nc(CCNC(=O)c3ncoc3C(C)C)[nH]c(=O)c2c1C
InChIInChI=1S/C17H20N4O3S/c1-8(2)14-13(19-7-24-14)16(23)18-6-5-11-20-15(22)12-9(3)10(4)25-17(12)21-11/h7-8H,5-6H2,1-4H3,(H,18,23)(H,20,21,22)
InChIKeyXMXWKVZULXNORI-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.69
Rot. Bonds5

About N-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]-5-propan-2-yl-1,3-oxazole-4-carboxamide

N-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]-5-propan-2-yl-1,3-oxazole-4-carboxamide (PubChem CID 118766728) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]-5-propan-2-yl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]-5-propan-2-yl-1,3-oxazole-4-carboxamide
PubChem CID118766728
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC NameN-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]-5-propan-2-yl-1,3-oxazole-4-carboxamide
SMILESCc1sc2nc(CCNC(=O)c3ncoc3C(C)C)[nH]c(=O)c2c1C
InChIInChI=1S/C17H20N4O3S/c1-8(2)14-13(19-7-24-14)16(23)18-6-5-11-20-15(22)12-9(3)10(4)25-17(12)21-11/h7-8H,5-6H2,1-4H3,(H,18,23)(H,20,21,22)
InChIKeyXMXWKVZULXNORI-UHFFFAOYSA-N
XLogP2.69
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide
CID 131924909
N-[2-(5-bromothiophen-2-yl)ethyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 24617988
3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 86845012
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
CID 18106396
2-(2-aminoethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 47000740
N-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetamide
CID 131904469
3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2R)-2-(ethylamino)propyl]propanamide
CID 120654805
N-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 118768675
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-(ethylamino)ethyl]propanamide
CID 119506821
N-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylamino]ethyl]acetamide
CID 39147164
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(4-propan-2-yloxybenzoyl)amino]acetate
CID 18276740
2-[(4-hydroxyphenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47019420

Frequently Asked Questions

What is the IUPAC name of N-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]-5-propan-2-yl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]-5-propan-2-yl-1,3-oxazole-4-carboxamide (CID 118766728) is N-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]-5-propan-2-yl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]-5-propan-2-yl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]-5-propan-2-yl-1,3-oxazole-4-carboxamide is Cc1sc2nc(CCNC(=O)c3ncoc3C(C)C)[nH]c(=O)c2c1C.
What is the InChIKey of N-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]-5-propan-2-yl-1,3-oxazole-4-carboxamide?
The InChIKey is XMXWKVZULXNORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-8(2)14-13(19-7-24-14)16(23)18-6-5-11-20-15(22)12-9(3)10(4)25-17(12)21-11/h7-8H,5-6H2,1-4H3,(H,18,23)(H,20,21,22).
What are the key properties of N-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]-5-propan-2-yl-1,3-oxazole-4-carboxamide?
N-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]-5-propan-2-yl-1,3-oxazole-4-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]-5-propan-2-yl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 118766728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).