1-[3-fluoro-4-[2-[(E)-1-[[2-[hydroxy(pyrrolidin-1-yl)methyl]-3-methylbutylidene]amino]prop-1-enyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propan-2-ylurea

C30H38FN5O3S — CID 123875294

About 1-[3-fluoro-4-[2-[(E)-1-[[2-[hydroxy(pyrrolidin-1-yl)methyl]-3-methylbutylidene]amino]prop-1-enyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propan-2-ylurea

1-[3-fluoro-4-[2-[(E)-1-[[2-[hydroxy(pyrrolidin-1-yl)methyl]-3-methylbutylidene]amino]prop-1-enyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propan-2-ylurea (PubChem CID 123875294) has the molecular formula C30H38FN5O3S and a molecular weight of 567.73 g/mol. Its IUPAC name is 1-[3-fluoro-4-[2-[(E)-1-[[2-[hydroxy(pyrrolidin-1-yl)methyl]-3-methylbutylidene]amino]prop-1-enyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[2-[(E)-1-[[2-[hydroxy(pyrrolidin-1-yl)methyl]-3-methylbutylidene]amino]prop-1-enyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propan-2-ylurea
• PubChem CID: 123875294
• Molecular Formula: C30H38FN5O3S
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.27
• IUPAC Name: 1-[3-fluoro-4-[2-[(E)-1-[[2-[hydroxy(pyrrolidin-1-yl)methyl]-3-methylbutylidene]amino]prop-1-enyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propan-2-ylurea
• SMILES: C/C=C(/N=C/C(C(C)C)C(O)N1CCCC1)c1cc2nccc(Oc3ccc(NC(=O)NC(C)C)cc3F)c2s1
• InChI: InChI=1S/C30H38FN5O3S/c1-6-23(33-17-21(18(2)3)29(37)36-13-7-8-14-36)27-16-24-28(40-27)26(11-12-32-24)39-25-10-9-20(15-22(25)31)35-30(38)34-19(4)5/h6,9-12,15-19,21,29,37H,7-8,13-14H2,1-5H3,(H2,34,35,38)/b23-6+,33-17+
• InChIKey: AXOCWHROKBLDKA-LCORYJKZSA-N
• XLogP: 6.88
• TPSA: 99.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[2-[(E)-1-[[2-[hydroxy(pyrrolidin-1-yl)methyl]-3-methylbutylidene]amino]prop-1-enyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propan-2-ylurea?

The IUPAC name of 1-[3-fluoro-4-[2-[(E)-1-[[2-[hydroxy(pyrrolidin-1-yl)methyl]-3-methylbutylidene]amino]prop-1-enyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propan-2-ylurea (CID 123875294) is 1-[3-fluoro-4-[2-[(E)-1-[[2-[hydroxy(pyrrolidin-1-yl)methyl]-3-methylbutylidene]amino]prop-1-enyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propan-2-ylurea.

What is the SMILES notation for 1-[3-fluoro-4-[2-[(E)-1-[[2-[hydroxy(pyrrolidin-1-yl)methyl]-3-methylbutylidene]amino]prop-1-enyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propan-2-ylurea?

The canonical SMILES for 1-[3-fluoro-4-[2-[(E)-1-[[2-[hydroxy(pyrrolidin-1-yl)methyl]-3-methylbutylidene]amino]prop-1-enyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propan-2-ylurea is C/C=C(/N=C/C(C(C)C)C(O)N1CCCC1)c1cc2nccc(Oc3ccc(NC(=O)NC(C)C)cc3F)c2s1.

What is the InChIKey of 1-[3-fluoro-4-[2-[(E)-1-[[2-[hydroxy(pyrrolidin-1-yl)methyl]-3-methylbutylidene]amino]prop-1-enyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propan-2-ylurea?

The InChIKey is AXOCWHROKBLDKA-LCORYJKZSA-N. The full InChI is InChI=1S/C30H38FN5O3S/c1-6-23(33-17-21(18(2)3)29(37)36-13-7-8-14-36)27-16-24-28(40-27)26(11-12-32-24)39-25-10-9-20(15-22(25)31)35-30(38)34-19(4)5/h6,9-12,15-19,21,29,37H,7-8,13-14H2,1-5H3,(H2,34,35,38)/b23-6+,33-17+.

What are the key properties of 1-[3-fluoro-4-[2-[(E)-1-[[2-[hydroxy(pyrrolidin-1-yl)methyl]-3-methylbutylidene]amino]prop-1-enyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propan-2-ylurea?

1-[3-fluoro-4-[2-[(E)-1-[[2-[hydroxy(pyrrolidin-1-yl)methyl]-3-methylbutylidene]amino]prop-1-enyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propan-2-ylurea has a molecular weight of 567.73 g/mol, XLogP of 6.88, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[2-[(E)-1-[[2-[hydroxy(pyrrolidin-1-yl)methyl]-3-methylbutylidene]amino]prop-1-enyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propan-2-ylurea is sourced from PubChem (CID 123875294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).