methanethiol;methyl 3-methoxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate

C19H31N3O6S — CID 143068828

About methanethiol;methyl 3-methoxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate

methanethiol;methyl 3-methoxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate (PubChem CID 143068828) has the molecular formula C19H31N3O6S and a molecular weight of 429.54 g/mol. Its IUPAC name is methanethiol;methyl 3-methoxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate.

Molecular Properties

• Compound Name: methanethiol;methyl 3-methoxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
• PubChem CID: 143068828
• Molecular Formula: C19H31N3O6S
• Molecular Weight: 429.54 g/mol
• Exact Mass: 429.19
• IUPAC Name: methanethiol;methyl 3-methoxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
• SMILES: COC(=O)c1nc2n(c(=O)c1OC)CCCCC2N(C)C(=O)OC(C)(C)C.CS
• InChI: InChI=1S/C18H27N3O6.CH4S/c1-18(2,3)27-17(24)20(4)11-9-7-8-10-21-14(11)19-12(16(23)26-6)13(25-5)15(21)22;1-2/h11H,7-10H2,1-6H3;2H,1H3
• InChIKey: MQFYITQZSVXCDE-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 99.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.54
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methanethiol;methyl 3-methoxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?

The IUPAC name of methanethiol;methyl 3-methoxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate (CID 143068828) is methanethiol;methyl 3-methoxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate.

What is the SMILES notation for methanethiol;methyl 3-methoxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?

The canonical SMILES for methanethiol;methyl 3-methoxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate is COC(=O)c1nc2n(c(=O)c1OC)CCCCC2N(C)C(=O)OC(C)(C)C.CS.

What is the InChIKey of methanethiol;methyl 3-methoxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?

The InChIKey is MQFYITQZSVXCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O6.CH4S/c1-18(2,3)27-17(24)20(4)11-9-7-8-10-21-14(11)19-12(16(23)26-6)13(25-5)15(21)22;1-2/h11H,7-10H2,1-6H3;2H,1H3.

What are the key properties of methanethiol;methyl 3-methoxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?

methanethiol;methyl 3-methoxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate has a molecular weight of 429.54 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methanethiol;methyl 3-methoxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate is sourced from PubChem (CID 143068828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).