tert-butyl N-[4,7-bis(5-bromothiophen-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,1,3-benzothiadiazol-6-yl]carbamate

C24H24Br2N4O4S3 — CID 170782795

About tert-butyl N-[4,7-bis(5-bromothiophen-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,1,3-benzothiadiazol-6-yl]carbamate

tert-butyl N-[4,7-bis(5-bromothiophen-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,1,3-benzothiadiazol-6-yl]carbamate (PubChem CID 170782795) has the molecular formula C24H24Br2N4O4S3 and a molecular weight of 688.49 g/mol. Its IUPAC name is tert-butyl N-[4,7-bis(5-bromothiophen-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,1,3-benzothiadiazol-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4,7-bis(5-bromothiophen-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,1,3-benzothiadiazol-6-yl]carbamate
• PubChem CID: 170782795
• Molecular Formula: C24H24Br2N4O4S3
• Molecular Weight: 688.49 g/mol
• Exact Mass: 685.93
• IUPAC Name: tert-butyl N-[4,7-bis(5-bromothiophen-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,1,3-benzothiadiazol-6-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1c(NC(=O)OC(C)(C)C)c(-c2ccc(Br)s2)c2nsnc2c1-c1ccc(Br)s1
• InChI: InChI=1S/C24H24Br2N4O4S3/c1-23(2,3)33-21(31)27-17-15(11-7-9-13(25)35-11)19-20(30-37-29-19)16(12-8-10-14(26)36-12)18(17)28-22(32)34-24(4,5)6/h7-10H,1-6H3,(H,27,31)(H,28,32)
• InChIKey: HMZMLMXCPPTBQZ-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.49
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4,7-bis(5-bromothiophen-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,1,3-benzothiadiazol-6-yl]carbamate?

The IUPAC name of tert-butyl N-[4,7-bis(5-bromothiophen-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,1,3-benzothiadiazol-6-yl]carbamate (CID 170782795) is tert-butyl N-[4,7-bis(5-bromothiophen-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,1,3-benzothiadiazol-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4,7-bis(5-bromothiophen-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,1,3-benzothiadiazol-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[4,7-bis(5-bromothiophen-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,1,3-benzothiadiazol-6-yl]carbamate is CC(C)(C)OC(=O)Nc1c(NC(=O)OC(C)(C)C)c(-c2ccc(Br)s2)c2nsnc2c1-c1ccc(Br)s1.

What is the InChIKey of tert-butyl N-[4,7-bis(5-bromothiophen-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,1,3-benzothiadiazol-6-yl]carbamate?

The InChIKey is HMZMLMXCPPTBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Br2N4O4S3/c1-23(2,3)33-21(31)27-17-15(11-7-9-13(25)35-11)19-20(30-37-29-19)16(12-8-10-14(26)36-12)18(17)28-22(32)34-24(4,5)6/h7-10H,1-6H3,(H,27,31)(H,28,32).

What are the key properties of tert-butyl N-[4,7-bis(5-bromothiophen-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,1,3-benzothiadiazol-6-yl]carbamate?

tert-butyl N-[4,7-bis(5-bromothiophen-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,1,3-benzothiadiazol-6-yl]carbamate has a molecular weight of 688.49 g/mol, XLogP of 9.37, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4,7-bis(5-bromothiophen-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,1,3-benzothiadiazol-6-yl]carbamate is sourced from PubChem (CID 170782795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).