propan-2-yl (5R)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

C19H21N3O3S2 — CID 135935447

About propan-2-yl (5R)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

propan-2-yl (5R)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135935447) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is propan-2-yl (5R)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (5R)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 135935447
• Molecular Formula: C19H21N3O3S2
• Molecular Weight: 403.53 g/mol
• Exact Mass: 403.10
• IUPAC Name: propan-2-yl (5R)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccs1)C(C(=O)OC(C)C)=C(C)N2
• InChI: InChI=1S/C19H21N3O3S2/c1-5-8-27-19-21-16-15(17(23)22-19)14(12-7-6-9-26-12)13(11(4)20-16)18(24)25-10(2)3/h5-7,9-10,14H,1,8H2,2-4H3,(H2,20,21,22,23)/t14-/m0/s1
• InChIKey: IBMNBURUYZEGMM-AWEZNQCLSA-N
• XLogP: 3.89
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.53
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
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 propan-2-yl (5R)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (5R)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135935447) is propan-2-yl (5R)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (5R)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (5R)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccs1)C(C(=O)OC(C)C)=C(C)N2.

What is the InChIKey of propan-2-yl (5R)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is IBMNBURUYZEGMM-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-5-8-27-19-21-16-15(17(23)22-19)14(12-7-6-9-26-12)13(11(4)20-16)18(24)25-10(2)3/h5-7,9-10,14H,1,8H2,2-4H3,(H2,20,21,22,23)/t14-/m0/s1.

What are the key properties of propan-2-yl (5R)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

propan-2-yl (5R)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 403.53 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (5R)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135935447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).