6-[but-3-enyl(sulfanyl)amino]-5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-2-prop-1-en-2-yl-1-benzofuran-3-carboxamide

C31H27FN4O3S — CID 144548364

About 6-[but-3-enyl(sulfanyl)amino]-5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-2-prop-1-en-2-yl-1-benzofuran-3-carboxamide

6-[but-3-enyl(sulfanyl)amino]-5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-2-prop-1-en-2-yl-1-benzofuran-3-carboxamide (PubChem CID 144548364) has the molecular formula C31H27FN4O3S and a molecular weight of 554.65 g/mol. Its IUPAC name is 6-[but-3-enyl(sulfanyl)amino]-5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-2-prop-1-en-2-yl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 6-[but-3-enyl(sulfanyl)amino]-5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-2-prop-1-en-2-yl-1-benzofuran-3-carboxamide
• PubChem CID: 144548364
• Molecular Formula: C31H27FN4O3S
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.18
• IUPAC Name: 6-[but-3-enyl(sulfanyl)amino]-5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-2-prop-1-en-2-yl-1-benzofuran-3-carboxamide
• SMILES: C=CCCN(S)c1cc2oc(C(=C)C)c(C(=O)NC)c2cc1-c1ccc2c(n1)-c1cc3c(F)cccc3n1CO2
• InChI: InChI=1S/C31H27FN4O3S/c1-5-6-12-36(40)24-15-27-20(28(31(37)33-4)30(39-27)17(2)3)13-19(24)22-10-11-26-29(34-22)25-14-18-21(32)8-7-9-23(18)35(25)16-38-26/h5,7-11,13-15,40H,1-2,6,12,16H2,3-4H3,(H,33,37)
• InChIKey: AJMVDFGSCVZPIW-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 72.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[but-3-enyl(sulfanyl)amino]-5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-2-prop-1-en-2-yl-1-benzofuran-3-carboxamide?

The IUPAC name of 6-[but-3-enyl(sulfanyl)amino]-5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-2-prop-1-en-2-yl-1-benzofuran-3-carboxamide (CID 144548364) is 6-[but-3-enyl(sulfanyl)amino]-5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-2-prop-1-en-2-yl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 6-[but-3-enyl(sulfanyl)amino]-5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-2-prop-1-en-2-yl-1-benzofuran-3-carboxamide?

The canonical SMILES for 6-[but-3-enyl(sulfanyl)amino]-5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-2-prop-1-en-2-yl-1-benzofuran-3-carboxamide is C=CCCN(S)c1cc2oc(C(=C)C)c(C(=O)NC)c2cc1-c1ccc2c(n1)-c1cc3c(F)cccc3n1CO2.

What is the InChIKey of 6-[but-3-enyl(sulfanyl)amino]-5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-2-prop-1-en-2-yl-1-benzofuran-3-carboxamide?

The InChIKey is AJMVDFGSCVZPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O3S/c1-5-6-12-36(40)24-15-27-20(28(31(37)33-4)30(39-27)17(2)3)13-19(24)22-10-11-26-29(34-22)25-14-18-21(32)8-7-9-23(18)35(25)16-38-26/h5,7-11,13-15,40H,1-2,6,12,16H2,3-4H3,(H,33,37).

What are the key properties of 6-[but-3-enyl(sulfanyl)amino]-5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-2-prop-1-en-2-yl-1-benzofuran-3-carboxamide?

6-[but-3-enyl(sulfanyl)amino]-5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-2-prop-1-en-2-yl-1-benzofuran-3-carboxamide has a molecular weight of 554.65 g/mol, XLogP of 7.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[but-3-enyl(sulfanyl)amino]-5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-2-prop-1-en-2-yl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 144548364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).