tert-butyl 6-chloro-5-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-4-fluoro-8-oxa-12,15,16,17-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2,4,6,14-pentaene-12-carboxylate

C31H29ClF2N6O5S — CID 170269558

About tert-butyl 6-chloro-5-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-4-fluoro-8-oxa-12,15,16,17-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2,4,6,14-pentaene-12-carboxylate

tert-butyl 6-chloro-5-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-4-fluoro-8-oxa-12,15,16,17-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2,4,6,14-pentaene-12-carboxylate (PubChem CID 170269558) has the molecular formula C31H29ClF2N6O5S and a molecular weight of 671.13 g/mol. Its IUPAC name is tert-butyl 6-chloro-5-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-4-fluoro-8-oxa-12,15,16,17-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2,4,6,14-pentaene-12-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-chloro-5-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-4-fluoro-8-oxa-12,15,16,17-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2,4,6,14-pentaene-12-carboxylate
• PubChem CID: 170269558
• Molecular Formula: C31H29ClF2N6O5S
• Molecular Weight: 671.13 g/mol
• Exact Mass: 670.16
• IUPAC Name: tert-butyl 6-chloro-5-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-4-fluoro-8-oxa-12,15,16,17-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2,4,6,14-pentaene-12-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1sc2c(F)ccc(-c3c(F)cc4c(c3Cl)OCC3CN(C(=O)OC(C)(C)C)Cc5nnc-4n53)c2c1C#N
• InChI: InChI=1S/C31H29ClF2N6O5S/c1-30(2,3)44-28(41)36-27-17(10-35)21-15(7-8-18(33)25(21)46-27)22-19(34)9-16-24(23(22)32)43-13-14-11-39(29(42)45-31(4,5)6)12-20-37-38-26(16)40(14)20/h7-9,14H,11-13H2,1-6H3,(H,36,41)
• InChIKey: FUHIRGYMOBCRQN-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 131.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.13
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-5-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-4-fluoro-8-oxa-12,15,16,17-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2,4,6,14-pentaene-12-carboxylate?

The IUPAC name of tert-butyl 6-chloro-5-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-4-fluoro-8-oxa-12,15,16,17-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2,4,6,14-pentaene-12-carboxylate (CID 170269558) is tert-butyl 6-chloro-5-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-4-fluoro-8-oxa-12,15,16,17-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2,4,6,14-pentaene-12-carboxylate.

What is the SMILES notation for tert-butyl 6-chloro-5-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-4-fluoro-8-oxa-12,15,16,17-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2,4,6,14-pentaene-12-carboxylate?

The canonical SMILES for tert-butyl 6-chloro-5-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-4-fluoro-8-oxa-12,15,16,17-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2,4,6,14-pentaene-12-carboxylate is CC(C)(C)OC(=O)Nc1sc2c(F)ccc(-c3c(F)cc4c(c3Cl)OCC3CN(C(=O)OC(C)(C)C)Cc5nnc-4n53)c2c1C#N.

What is the InChIKey of tert-butyl 6-chloro-5-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-4-fluoro-8-oxa-12,15,16,17-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2,4,6,14-pentaene-12-carboxylate?

The InChIKey is FUHIRGYMOBCRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF2N6O5S/c1-30(2,3)44-28(41)36-27-17(10-35)21-15(7-8-18(33)25(21)46-27)22-19(34)9-16-24(23(22)32)43-13-14-11-39(29(42)45-31(4,5)6)12-20-37-38-26(16)40(14)20/h7-9,14H,11-13H2,1-6H3,(H,36,41).

What are the key properties of tert-butyl 6-chloro-5-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-4-fluoro-8-oxa-12,15,16,17-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2,4,6,14-pentaene-12-carboxylate?

tert-butyl 6-chloro-5-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-4-fluoro-8-oxa-12,15,16,17-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2,4,6,14-pentaene-12-carboxylate has a molecular weight of 671.13 g/mol, XLogP of 7.66, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-chloro-5-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-4-fluoro-8-oxa-12,15,16,17-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2,4,6,14-pentaene-12-carboxylate is sourced from PubChem (CID 170269558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).