2-(2-ethyl-1,3-thiazol-5-yl)-5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C31H25FN6O4S2 — CID 78318752

IUPAC2-(2-ethyl-1,3-thiazol-5-yl)-5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCCc1ncc(-c2oc3cc(N(C)S(C)(=O)=O)c(-c4ccc5ncn6c7cccc(F)c7cc6c5n4)cc3c2C(=O)NC)s1
InChIInChI=1S/C31H25FN6O4S2/c1-5-27-34-14-26(43-27)30-28(31(39)33-2)18-11-17(23(13-25(18)42-30)37(3)44(4,40)41)20-9-10-21-29(36-20)24-12-16-19(32)7-6-8-22(16)38(24)15-35-21/h6-15H,5H2,1-4H3,(H,33,39)
InChIKeyKNDBZGRTYMQSQZ-UHFFFAOYSA-N
MW628.71 g/mol
LogP6.03
Rot. Bonds6

About 2-(2-ethyl-1,3-thiazol-5-yl)-5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

2-(2-ethyl-1,3-thiazol-5-yl)-5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 78318752) has the molecular formula C31H25FN6O4S2 and a molecular weight of 628.71 g/mol. Its IUPAC name is 2-(2-ethyl-1,3-thiazol-5-yl)-5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(2-ethyl-1,3-thiazol-5-yl)-5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID78318752
Molecular FormulaC31H25FN6O4S2
Molecular Weight628.71 g/mol
Exact Mass628.14
IUPAC Name2-(2-ethyl-1,3-thiazol-5-yl)-5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCCc1ncc(-c2oc3cc(N(C)S(C)(=O)=O)c(-c4ccc5ncn6c7cccc(F)c7cc6c5n4)cc3c2C(=O)NC)s1
InChIInChI=1S/C31H25FN6O4S2/c1-5-27-34-14-26(43-27)30-28(31(39)33-2)18-11-17(23(13-25(18)42-30)37(3)44(4,40)41)20-9-10-21-29(36-20)24-12-16-19(32)7-6-8-22(16)38(24)15-35-21/h6-15H,5H2,1-4H3,(H,33,39)
InChIKeyKNDBZGRTYMQSQZ-UHFFFAOYSA-N
XLogP6.03
TPSA122.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.71
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(2-ethyl-1,3-thiazol-5-yl)-5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-1,3-thiazol-5-yl)-5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(2-ethyl-1,3-thiazol-5-yl)-5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 78318752) is 2-(2-ethyl-1,3-thiazol-5-yl)-5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(2-ethyl-1,3-thiazol-5-yl)-5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(2-ethyl-1,3-thiazol-5-yl)-5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CCc1ncc(-c2oc3cc(N(C)S(C)(=O)=O)c(-c4ccc5ncn6c7cccc(F)c7cc6c5n4)cc3c2C(=O)NC)s1.
What is the InChIKey of 2-(2-ethyl-1,3-thiazol-5-yl)-5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is KNDBZGRTYMQSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN6O4S2/c1-5-27-34-14-26(43-27)30-28(31(39)33-2)18-11-17(23(13-25(18)42-30)37(3)44(4,40)41)20-9-10-21-29(36-20)24-12-16-19(32)7-6-8-22(16)38(24)15-35-21/h6-15H,5H2,1-4H3,(H,33,39).
What are the key properties of 2-(2-ethyl-1,3-thiazol-5-yl)-5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
2-(2-ethyl-1,3-thiazol-5-yl)-5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 628.71 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-1,3-thiazol-5-yl)-5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 78318752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).