methyl 3-methyl-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]butanoate

C19H25N3O3S — CID 75792251

About methyl 3-methyl-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]butanoate

methyl 3-methyl-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]butanoate (PubChem CID 75792251) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is methyl 3-methyl-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]butanoate.

Molecular Properties

• Compound Name: methyl 3-methyl-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]butanoate
• PubChem CID: 75792251
• Molecular Formula: C19H25N3O3S
• Molecular Weight: 375.49 g/mol
• Exact Mass: 375.16
• IUPAC Name: methyl 3-methyl-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]butanoate
• SMILES: C=CCn1c(NC(C(=O)OC)C(C)C)nc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C19H25N3O3S/c1-5-10-22-17(23)14-12-8-6-7-9-13(12)26-16(14)21-19(22)20-15(11(2)3)18(24)25-4/h5,11,15H,1,6-10H2,2-4H3,(H,20,21)
• InChIKey: DCNBZSDPTSYCOE-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.49
LogP ≤ 5	3.13
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 methyl 3-methyl-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]butanoate?

The IUPAC name of methyl 3-methyl-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]butanoate (CID 75792251) is methyl 3-methyl-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]butanoate.

What is the SMILES notation for methyl 3-methyl-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]butanoate?

The canonical SMILES for methyl 3-methyl-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]butanoate is C=CCn1c(NC(C(=O)OC)C(C)C)nc2sc3c(c2c1=O)CCCC3.

What is the InChIKey of methyl 3-methyl-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]butanoate?

The InChIKey is DCNBZSDPTSYCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-5-10-22-17(23)14-12-8-6-7-9-13(12)26-16(14)21-19(22)20-15(11(2)3)18(24)25-4/h5,11,15H,1,6-10H2,2-4H3,(H,20,21).

What are the key properties of methyl 3-methyl-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]butanoate?

methyl 3-methyl-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]butanoate has a molecular weight of 375.49 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-methyl-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]butanoate is sourced from PubChem (CID 75792251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).