tert-butyl 8-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazole-6-carboxylate

C29H30N4O4S — CID 11800353

About tert-butyl 8-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazole-6-carboxylate

tert-butyl 8-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazole-6-carboxylate (PubChem CID 11800353) has the molecular formula C29H30N4O4S and a molecular weight of 530.65 g/mol. Its IUPAC name is tert-butyl 8-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazole-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazole-6-carboxylate
• PubChem CID: 11800353
• Molecular Formula: C29H30N4O4S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.20
• IUPAC Name: tert-butyl 8-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazole-6-carboxylate
• SMILES: CCc1c(Cc2nc(C(=O)OC(C)(C)C)c3ccc4[nH]snc4c23)[nH]c(C(=O)OCc2ccccc2)c1C
• InChI: InChI=1S/C29H30N4O4S/c1-6-18-16(2)24(27(34)36-15-17-10-8-7-9-11-17)30-21(18)14-22-23-19(12-13-20-26(23)33-38-32-20)25(31-22)28(35)37-29(3,4)5/h7-13,30,32H,6,14-15H2,1-5H3
• InChIKey: BNWDGTIEGDUQTD-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 109.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazole-6-carboxylate?

The IUPAC name of tert-butyl 8-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazole-6-carboxylate (CID 11800353) is tert-butyl 8-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazole-6-carboxylate.

What is the SMILES notation for tert-butyl 8-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazole-6-carboxylate?

The canonical SMILES for tert-butyl 8-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazole-6-carboxylate is CCc1c(Cc2nc(C(=O)OC(C)(C)C)c3ccc4[nH]snc4c23)[nH]c(C(=O)OCc2ccccc2)c1C.

What is the InChIKey of tert-butyl 8-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazole-6-carboxylate?

The InChIKey is BNWDGTIEGDUQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4S/c1-6-18-16(2)24(27(34)36-15-17-10-8-7-9-11-17)30-21(18)14-22-23-19(12-13-20-26(23)33-38-32-20)25(31-22)28(35)37-29(3,4)5/h7-13,30,32H,6,14-15H2,1-5H3.

What are the key properties of tert-butyl 8-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazole-6-carboxylate?

tert-butyl 8-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazole-6-carboxylate has a molecular weight of 530.65 g/mol, XLogP of 6.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazole-6-carboxylate is sourced from PubChem (CID 11800353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).