prop-2-enyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C21H25N3O3S2 — CID 42828956

About prop-2-enyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42828956) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is prop-2-enyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42828956
• Molecular Formula: C21H25N3O3S2
• Molecular Weight: 431.58 g/mol
• Exact Mass: 431.13
• IUPAC Name: prop-2-enyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC(C)CC)N2C1c1cccs1
• InChI: InChI=1S/C21H25N3O3S2/c1-5-9-27-20(26)18-14(4)23-21-24(19(18)16-8-7-10-28-16)15(12-29-21)11-17(25)22-13(3)6-2/h5,7-8,10,12-13,19H,1,6,9,11H2,2-4H3,(H,22,25)
• InChIKey: SMIVVJDHTVYMNM-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.58
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42828956) is prop-2-enyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC(C)CC)N2C1c1cccs1.

What is the InChIKey of prop-2-enyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is SMIVVJDHTVYMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-5-9-27-20(26)18-14(4)23-21-24(19(18)16-8-7-10-28-16)15(12-29-21)11-17(25)22-13(3)6-2/h5,7-8,10,12-13,19H,1,6,9,11H2,2-4H3,(H,22,25).

What are the key properties of prop-2-enyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

prop-2-enyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 431.58 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42828956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).