(6S)-3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C29H29N4O4S+ — CID 137189545

About (6S)-3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

(6S)-3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137189545) has the molecular formula C29H29N4O4S+ and a molecular weight of 529.64 g/mol. Its IUPAC name is (6S)-3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

• Compound Name: (6S)-3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• PubChem CID: 137189545
• Molecular Formula: C29H29N4O4S+
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.19
• IUPAC Name: (6S)-3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• SMILES: CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@@H]2c1cccc(OC)c1OCc1ccccc1
• InChI: InChI=1S/C29H28N4O4S/c1-4-24(34)32-22-16-10-9-14-20(22)25-27(35)30-29(38-5-2)31-33(25)28(32)21-15-11-17-23(36-3)26(21)37-18-19-12-7-6-8-13-19/h6-17,28H,4-5,18H2,1-3H3/p+1/t28-/m0/s1
• InChIKey: XEAJTLPDKWKLNV-NDEPHWFRSA-O
• XLogP: 4.73
• TPSA: 88.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The IUPAC name of (6S)-3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137189545) is (6S)-3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

What is the SMILES notation for (6S)-3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The canonical SMILES for (6S)-3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@@H]2c1cccc(OC)c1OCc1ccccc1.

What is the InChIKey of (6S)-3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The InChIKey is XEAJTLPDKWKLNV-NDEPHWFRSA-O. The full InChI is InChI=1S/C29H28N4O4S/c1-4-24(34)32-22-16-10-9-14-20(22)25-27(35)30-29(38-5-2)31-33(25)28(32)21-15-11-17-23(36-3)26(21)37-18-19-12-7-6-8-13-19/h6-17,28H,4-5,18H2,1-3H3/p+1/t28-/m0/s1.

What are the key properties of (6S)-3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

(6S)-3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 529.64 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137189545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).