4-[(1R,2R)-2-[(Z)-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]amino]-ethylidene-λ4-sulfanyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile

C30H31N7O4S — CID 149096564

About 4-[(1R,2R)-2-[(Z)-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]amino]-ethylidene-λ4-sulfanyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile

4-[(1R,2R)-2-[(Z)-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]amino]-ethylidene-λ4-sulfanyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile (PubChem CID 149096564) has the molecular formula C30H31N7O4S and a molecular weight of 585.69 g/mol. Its IUPAC name is 4-[(1R,2R)-2-[(Z)-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]amino]-ethylidene-λ4-sulfanyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[(1R,2R)-2-[(Z)-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]amino]-ethylidene-λ4-sulfanyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile
• PubChem CID: 149096564
• Molecular Formula: C30H31N7O4S
• Molecular Weight: 585.69 g/mol
• Exact Mass: 585.22
• IUPAC Name: 4-[(1R,2R)-2-[(Z)-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]amino]-ethylidene-λ4-sulfanyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile
• SMILES: C/C=S(\Nc1nnc(-c2cccc(OC)n2)n1-c1c(OC)cccc1OC)[C@H](C)[C@H](OC)c1ccc(C#N)cc1C#N
• InChI: InChI=1S/C30H31N7O4S/c1-7-42(19(2)28(41-6)22-15-14-20(17-31)16-21(22)18-32)36-30-35-34-29(23-10-8-13-26(33-23)40-5)37(30)27-24(38-3)11-9-12-25(27)39-4/h7-16,19,28H,1-6H3,(H,35,36)/t19-,28+,42?/m1/s1
• InChIKey: QTSKWXWEIHJGFR-BSJFQCNCSA-N
• XLogP: 5.29
• TPSA: 140.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	585.69
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-2-[(Z)-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]amino]-ethylidene-λ4-sulfanyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile?

The IUPAC name of 4-[(1R,2R)-2-[(Z)-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]amino]-ethylidene-λ4-sulfanyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile (CID 149096564) is 4-[(1R,2R)-2-[(Z)-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]amino]-ethylidene-λ4-sulfanyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 4-[(1R,2R)-2-[(Z)-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]amino]-ethylidene-λ4-sulfanyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 4-[(1R,2R)-2-[(Z)-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]amino]-ethylidene-λ4-sulfanyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile is C/C=S(\Nc1nnc(-c2cccc(OC)n2)n1-c1c(OC)cccc1OC)[C@H](C)[C@H](OC)c1ccc(C#N)cc1C#N.

What is the InChIKey of 4-[(1R,2R)-2-[(Z)-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]amino]-ethylidene-λ4-sulfanyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile?

The InChIKey is QTSKWXWEIHJGFR-BSJFQCNCSA-N. The full InChI is InChI=1S/C30H31N7O4S/c1-7-42(19(2)28(41-6)22-15-14-20(17-31)16-21(22)18-32)36-30-35-34-29(23-10-8-13-26(33-23)40-5)37(30)27-24(38-3)11-9-12-25(27)39-4/h7-16,19,28H,1-6H3,(H,35,36)/t19-,28+,42?/m1/s1.

What are the key properties of 4-[(1R,2R)-2-[(Z)-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]amino]-ethylidene-λ4-sulfanyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile?

4-[(1R,2R)-2-[(Z)-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]amino]-ethylidene-λ4-sulfanyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile has a molecular weight of 585.69 g/mol, XLogP of 5.29, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,2R)-2-[(Z)-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]amino]-ethylidene-λ4-sulfanyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 149096564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).