1-[5-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-1-benzofuran-3-yl]cyclopropane-1-carboxylic acid

C30H24N4O5S2 — CID 90299017

IUPAC1-[5-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-1-benzofuran-3-yl]cyclopropane-1-carboxylic acid
SMILESC[C@@H](OC(=O)Nc1c(-c2cc3sc(-c4ccc5occ(C6(C(=O)O)CC6)c5c4)cc3s2)nnn1C)c1ccccc1
InChIInChI=1S/C30H24N4O5S2/c1-16(17-6-4-3-5-7-17)39-29(37)31-27-26(32-33-34(27)2)25-14-24-23(41-25)13-22(40-24)18-8-9-21-19(12-18)20(15-38-21)30(10-11-30)28(35)36/h3-9,12-16H,10-11H2,1-2H3,(H,31,37)(H,35,36)/t16-/m1/s1
InChIKeyJYYAYJYBCYXPJN-MRXNPFEDSA-N
MW584.68 g/mol
LogP7.60
Rot. Bonds7

About 1-[5-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-1-benzofuran-3-yl]cyclopropane-1-carboxylic acid

1-[5-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-1-benzofuran-3-yl]cyclopropane-1-carboxylic acid (PubChem CID 90299017) has the molecular formula C30H24N4O5S2 and a molecular weight of 584.68 g/mol. Its IUPAC name is 1-[5-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-1-benzofuran-3-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-1-benzofuran-3-yl]cyclopropane-1-carboxylic acid
PubChem CID90299017
Molecular FormulaC30H24N4O5S2
Molecular Weight584.68 g/mol
Exact Mass584.12
IUPAC Name1-[5-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-1-benzofuran-3-yl]cyclopropane-1-carboxylic acid
SMILESC[C@@H](OC(=O)Nc1c(-c2cc3sc(-c4ccc5occ(C6(C(=O)O)CC6)c5c4)cc3s2)nnn1C)c1ccccc1
InChIInChI=1S/C30H24N4O5S2/c1-16(17-6-4-3-5-7-17)39-29(37)31-27-26(32-33-34(27)2)25-14-24-23(41-25)13-22(40-24)18-8-9-21-19(12-18)20(15-38-21)30(10-11-30)28(35)36/h3-9,12-16H,10-11H2,1-2H3,(H,31,37)(H,35,36)/t16-/m1/s1
InChIKeyJYYAYJYBCYXPJN-MRXNPFEDSA-N
XLogP7.60
TPSA119.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[5-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-1-benzofuran-3-yl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-1-benzofuran-3-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[5-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-1-benzofuran-3-yl]cyclopropane-1-carboxylic acid (CID 90299017) is 1-[5-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-1-benzofuran-3-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[5-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-1-benzofuran-3-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[5-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-1-benzofuran-3-yl]cyclopropane-1-carboxylic acid is C[C@@H](OC(=O)Nc1c(-c2cc3sc(-c4ccc5occ(C6(C(=O)O)CC6)c5c4)cc3s2)nnn1C)c1ccccc1.
What is the InChIKey of 1-[5-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-1-benzofuran-3-yl]cyclopropane-1-carboxylic acid?
The InChIKey is JYYAYJYBCYXPJN-MRXNPFEDSA-N. The full InChI is InChI=1S/C30H24N4O5S2/c1-16(17-6-4-3-5-7-17)39-29(37)31-27-26(32-33-34(27)2)25-14-24-23(41-25)13-22(40-24)18-8-9-21-19(12-18)20(15-38-21)30(10-11-30)28(35)36/h3-9,12-16H,10-11H2,1-2H3,(H,31,37)(H,35,36)/t16-/m1/s1.
What are the key properties of 1-[5-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-1-benzofuran-3-yl]cyclopropane-1-carboxylic acid?
1-[5-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-1-benzofuran-3-yl]cyclopropane-1-carboxylic acid has a molecular weight of 584.68 g/mol, XLogP of 7.60, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-1-benzofuran-3-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90299017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).