tert-butyl 4-[5-chloro-6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-(hydroxymethyl)-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3-propylpiperazine-1-carboxylate

C37H42ClFN6O6S — CID 170287338

About tert-butyl 4-[5-chloro-6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-(hydroxymethyl)-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3-propylpiperazine-1-carboxylate

tert-butyl 4-[5-chloro-6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-(hydroxymethyl)-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3-propylpiperazine-1-carboxylate (PubChem CID 170287338) has the molecular formula C37H42ClFN6O6S and a molecular weight of 753.30 g/mol. Its IUPAC name is tert-butyl 4-[5-chloro-6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-(hydroxymethyl)-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3-propylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-chloro-6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-(hydroxymethyl)-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3-propylpiperazine-1-carboxylate
• PubChem CID: 170287338
• Molecular Formula: C37H42ClFN6O6S
• Molecular Weight: 753.30 g/mol
• Exact Mass: 752.26
• IUPAC Name: tert-butyl 4-[5-chloro-6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-(hydroxymethyl)-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3-propylpiperazine-1-carboxylate
• SMILES: CCCC1CN(C(=O)OC(C)(C)C)CCN1c1nc(CO)nc2c(Cl)c(-c3ccc(F)c4sc(NC(=O)OC(C)(C)C)c(C#N)c34)c3c(c12)COC3
• InChI: InChI=1S/C37H42ClFN6O6S/c1-8-9-19-15-44(35(48)51-37(5,6)7)12-13-45(19)32-28-23-18-49-17-22(23)26(29(38)30(28)41-25(16-46)42-32)20-10-11-24(39)31-27(20)21(14-40)33(52-31)43-34(47)50-36(2,3)4/h10-11,19,46H,8-9,12-13,15-18H2,1-7H3,(H,43,47)
• InChIKey: OSFKVLRMGGNCMG-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 150.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.30
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-chloro-6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-(hydroxymethyl)-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3-propylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-chloro-6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-(hydroxymethyl)-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3-propylpiperazine-1-carboxylate (CID 170287338) is tert-butyl 4-[5-chloro-6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-(hydroxymethyl)-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3-propylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-chloro-6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-(hydroxymethyl)-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3-propylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-chloro-6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-(hydroxymethyl)-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3-propylpiperazine-1-carboxylate is CCCC1CN(C(=O)OC(C)(C)C)CCN1c1nc(CO)nc2c(Cl)c(-c3ccc(F)c4sc(NC(=O)OC(C)(C)C)c(C#N)c34)c3c(c12)COC3.

What is the InChIKey of tert-butyl 4-[5-chloro-6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-(hydroxymethyl)-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3-propylpiperazine-1-carboxylate?

The InChIKey is OSFKVLRMGGNCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClFN6O6S/c1-8-9-19-15-44(35(48)51-37(5,6)7)12-13-45(19)32-28-23-18-49-17-22(23)26(29(38)30(28)41-25(16-46)42-32)20-10-11-24(39)31-27(20)21(14-40)33(52-31)43-34(47)50-36(2,3)4/h10-11,19,46H,8-9,12-13,15-18H2,1-7H3,(H,43,47).

What are the key properties of tert-butyl 4-[5-chloro-6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-(hydroxymethyl)-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3-propylpiperazine-1-carboxylate?

tert-butyl 4-[5-chloro-6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-(hydroxymethyl)-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3-propylpiperazine-1-carboxylate has a molecular weight of 753.30 g/mol, XLogP of 8.27, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-chloro-6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-(hydroxymethyl)-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3-propylpiperazine-1-carboxylate is sourced from PubChem (CID 170287338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).