3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide

C16H18N4O2S2 — CID 86845012

IUPAC3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide
SMILESCc1ncc(CNC(=O)CCc2nc3sc(C)c(C)c3c(=O)[nH]2)s1
InChIInChI=1S/C16H18N4O2S2/c1-8-9(2)23-16-14(8)15(22)19-12(20-16)4-5-13(21)18-7-11-6-17-10(3)24-11/h6H,4-5,7H2,1-3H3,(H,18,21)(H,19,20,22)
InChIKeySLVAENBCJMTMBE-UHFFFAOYSA-N
MW362.48 g/mol
LogP2.62
Rot. Bonds5

About 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide

3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide (PubChem CID 86845012) has the molecular formula C16H18N4O2S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide
PubChem CID86845012
Molecular FormulaC16H18N4O2S2
Molecular Weight362.48 g/mol
Exact Mass362.09
IUPAC Name3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide
SMILESCc1ncc(CNC(=O)CCc2nc3sc(C)c(C)c3c(=O)[nH]2)s1
InChIInChI=1S/C16H18N4O2S2/c1-8-9(2)23-16-14(8)15(22)19-12(20-16)4-5-13(21)18-7-11-6-17-10(3)24-11/h6H,4-5,7H2,1-3H3,(H,18,21)(H,19,20,22)
InChIKeySLVAENBCJMTMBE-UHFFFAOYSA-N
XLogP2.62
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]methyl]thiophene-2-carboxylic acid
CID 122110750
3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2R)-2-(ethylamino)propyl]propanamide
CID 120654805
N-(6-amino-3-pyridinyl)-3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanamide;hydrochloride
CID 119515230
2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-2-methylbutanoic acid
CID 119199554
3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(3-methylcyclohexyl)propanamide
CID 47077290
(2R)-2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-3-phenylpropanoic acid
CID 119367117
5-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pentanamide
CID 61280444
3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(1,1-dioxothian-3-yl)propanamide
CID 127319719
2-(2-aminoethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 47000740
5,6-dimethyl-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 119400818
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
N-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylamino]ethyl]acetamide
CID 39147164

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide?
The IUPAC name of 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) is 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide.
What is the SMILES notation for 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide?
The canonical SMILES for 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide is Cc1ncc(CNC(=O)CCc2nc3sc(C)c(C)c3c(=O)[nH]2)s1.
What is the InChIKey of 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide?
The InChIKey is SLVAENBCJMTMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S2/c1-8-9(2)23-16-14(8)15(22)19-12(20-16)4-5-13(21)18-7-11-6-17-10(3)24-11/h6H,4-5,7H2,1-3H3,(H,18,21)(H,19,20,22).
What are the key properties of 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide?
3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide has a molecular weight of 362.48 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide is sourced from PubChem (CID 86845012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).