ethyl 2-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate

C14H17N5O4S2 — CID 135439649

IUPACethyl 2-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)Sc2nc(N)cc(=O)[nH]2)nc1C
InChIInChI=1S/C14H17N5O4S2/c1-4-23-12(22)10-6(2)16-13(25-10)19-11(21)7(3)24-14-17-8(15)5-9(20)18-14/h5,7H,4H2,1-3H3,(H,16,19,21)(H3,15,17,18,20)
InChIKeyNZHPNKSUVUDEED-UHFFFAOYSA-N
MW383.46 g/mol
LogP1.41
Rot. Bonds6

About ethyl 2-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 135439649) has the molecular formula C14H17N5O4S2 and a molecular weight of 383.46 g/mol. Its IUPAC name is ethyl 2-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID135439649
Molecular FormulaC14H17N5O4S2
Molecular Weight383.46 g/mol
Exact Mass383.07
IUPAC Nameethyl 2-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)Sc2nc(N)cc(=O)[nH]2)nc1C
InChIInChI=1S/C14H17N5O4S2/c1-4-23-12(22)10-6(2)16-13(25-10)19-11(21)7(3)24-14-17-8(15)5-9(20)18-14/h5,7H,4H2,1-3H3,(H,16,19,21)(H3,15,17,18,20)
InChIKeyNZHPNKSUVUDEED-UHFFFAOYSA-N
XLogP1.41
TPSA140.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 135439649) is ethyl 2-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)C(C)Sc2nc(N)cc(=O)[nH]2)nc1C.
What is the InChIKey of ethyl 2-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is NZHPNKSUVUDEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O4S2/c1-4-23-12(22)10-6(2)16-13(25-10)19-11(21)7(3)24-14-17-8(15)5-9(20)18-14/h5,7H,4H2,1-3H3,(H,16,19,21)(H3,15,17,18,20).
What are the key properties of ethyl 2-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 383.46 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 135439649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).