methanethiol;phenylmethoxycarbonyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate

C30H31N3O6S — CID 177026830

IUPACmethanethiol;phenylmethoxycarbonyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate
SMILESCCOc1ncc(C)c2c1C(c1ccc(C#N)cc1OC)C(C(=O)OC(=O)OCc1ccccc1)=C(C)N2.CS
InChIInChI=1S/C29H27N3O6.CH4S/c1-5-36-27-25-24(21-12-11-20(14-30)13-22(21)35-4)23(18(3)32-26(25)17(2)15-31-27)28(33)38-29(34)37-16-19-9-7-6-8-10-19;1-2/h6-13,15,24,32H,5,16H2,1-4H3;2H,1H3
InChIKeyRZFROUIQXWPSLR-UHFFFAOYSA-N
MW561.66 g/mol
LogP5.93
Rot. Bonds7

About methanethiol;phenylmethoxycarbonyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate

methanethiol;phenylmethoxycarbonyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate (PubChem CID 177026830) has the molecular formula C30H31N3O6S and a molecular weight of 561.66 g/mol. Its IUPAC name is methanethiol;phenylmethoxycarbonyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate.

Molecular Properties

Compound Namemethanethiol;phenylmethoxycarbonyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate
PubChem CID177026830
Molecular FormulaC30H31N3O6S
Molecular Weight561.66 g/mol
Exact Mass561.19
IUPAC Namemethanethiol;phenylmethoxycarbonyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate
SMILESCCOc1ncc(C)c2c1C(c1ccc(C#N)cc1OC)C(C(=O)OC(=O)OCc1ccccc1)=C(C)N2.CS
InChIInChI=1S/C29H27N3O6.CH4S/c1-5-36-27-25-24(21-12-11-20(14-30)13-22(21)35-4)23(18(3)32-26(25)17(2)15-31-27)28(33)38-29(34)37-16-19-9-7-6-8-10-19;1-2/h6-13,15,24,32H,5,16H2,1-4H3;2H,1H3
InChIKeyRZFROUIQXWPSLR-UHFFFAOYSA-N
XLogP5.93
TPSA119.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.66
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanethiol;phenylmethoxycarbonyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate?
The IUPAC name of methanethiol;phenylmethoxycarbonyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate (CID 177026830) is methanethiol;phenylmethoxycarbonyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate.
What is the SMILES notation for methanethiol;phenylmethoxycarbonyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate?
The canonical SMILES for methanethiol;phenylmethoxycarbonyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate is CCOc1ncc(C)c2c1C(c1ccc(C#N)cc1OC)C(C(=O)OC(=O)OCc1ccccc1)=C(C)N2.CS.
What is the InChIKey of methanethiol;phenylmethoxycarbonyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate?
The InChIKey is RZFROUIQXWPSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O6.CH4S/c1-5-36-27-25-24(21-12-11-20(14-30)13-22(21)35-4)23(18(3)32-26(25)17(2)15-31-27)28(33)38-29(34)37-16-19-9-7-6-8-10-19;1-2/h6-13,15,24,32H,5,16H2,1-4H3;2H,1H3.
What are the key properties of methanethiol;phenylmethoxycarbonyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate?
methanethiol;phenylmethoxycarbonyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate has a molecular weight of 561.66 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methanethiol;phenylmethoxycarbonyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate is sourced from PubChem (CID 177026830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).