(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one;(2S)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-N-phenylpyrrolidine-1,2-dicarboxamide

C45H52N8O7S2 — CID 143643722

About (5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one;(2S)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-N-phenylpyrrolidine-1,2-dicarboxamide

(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one;(2S)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-N-phenylpyrrolidine-1,2-dicarboxamide (PubChem CID 143643722) has the molecular formula C45H52N8O7S2 and a molecular weight of 881.09 g/mol. Its IUPAC name is (5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one;(2S)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-N-phenylpyrrolidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one;(2S)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
• PubChem CID: 143643722
• Molecular Formula: C45H52N8O7S2
• Molecular Weight: 881.09 g/mol
• Exact Mass: 880.34
• IUPAC Name: (5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one;(2S)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
• SMILES: COc1ccc2c(OC3C[C@@H](C(N)=O)N(C(=O)Nc4ccccc4)C3)cc(-c3csc(NC(C)C)n3)nc2c1.O=C1NS(=O)(=O)c2ccccc2NCCCCC/C=C\[C@@H]2C[C@H]12
• InChI: InChI=1S/C28H30N6O4S.C17H22N2O3S/c1-16(2)30-27-33-23(15-39-27)22-13-25(20-10-9-18(37-3)11-21(20)32-22)38-19-12-24(26(29)35)34(14-19)28(36)31-17-7-5-4-6-8-17;20-17-14-12-13(14)8-4-2-1-3-7-11-18-15-9-5-6-10-16(15)23(21,22)19-17/h4-11,13,15-16,19,24H,12,14H2,1-3H3,(H2,29,35)(H,30,33)(H,31,36);4-6,8-10,13-14,18H,1-3,7,11-12H2,(H,19,20)/b;8-4-/t19?,24-;13-,14+/m01/s1
• InChIKey: SZTOYFRQACZJDT-QREZYGDTSA-N
• XLogP: 7.40
• TPSA: 206.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.09
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one;(2S)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-N-phenylpyrrolidine-1,2-dicarboxamide?

The IUPAC name of (5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one;(2S)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-N-phenylpyrrolidine-1,2-dicarboxamide (CID 143643722) is (5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one;(2S)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-N-phenylpyrrolidine-1,2-dicarboxamide.

What is the SMILES notation for (5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one;(2S)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-N-phenylpyrrolidine-1,2-dicarboxamide?

The canonical SMILES for (5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one;(2S)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-N-phenylpyrrolidine-1,2-dicarboxamide is COc1ccc2c(OC3C[C@@H](C(N)=O)N(C(=O)Nc4ccccc4)C3)cc(-c3csc(NC(C)C)n3)nc2c1.O=C1NS(=O)(=O)c2ccccc2NCCCCC/C=C\[C@@H]2C[C@H]12.

What is the InChIKey of (5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one;(2S)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-N-phenylpyrrolidine-1,2-dicarboxamide?

The InChIKey is SZTOYFRQACZJDT-QREZYGDTSA-N. The full InChI is InChI=1S/C28H30N6O4S.C17H22N2O3S/c1-16(2)30-27-33-23(15-39-27)22-13-25(20-10-9-18(37-3)11-21(20)32-22)38-19-12-24(26(29)35)34(14-19)28(36)31-17-7-5-4-6-8-17;20-17-14-12-13(14)8-4-2-1-3-7-11-18-15-9-5-6-10-16(15)23(21,22)19-17/h4-11,13,15-16,19,24H,12,14H2,1-3H3,(H2,29,35)(H,30,33)(H,31,36);4-6,8-10,13-14,18H,1-3,7,11-12H2,(H,19,20)/b;8-4-/t19?,24-;13-,14+/m01/s1.

What are the key properties of (5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one;(2S)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-N-phenylpyrrolidine-1,2-dicarboxamide?

(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one;(2S)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-N-phenylpyrrolidine-1,2-dicarboxamide has a molecular weight of 881.09 g/mol, XLogP of 7.40, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one;(2S)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-N-phenylpyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 143643722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).