2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-N-[[5-[[2-methyl-7-[2-(N-(4-methyl-1,3-thiazol-2-yl)anilino)-2-oxoethoxy]-3H-1-benzofuran-2-yl]methyl]thiophen-2-yl]methyl]-1,3-thiazole-4-carboxamide

C43H41N5O7S3 — CID 153359562

IUPAC2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-N-[[5-[[2-methyl-7-[2-(N-(4-methyl-1,3-thiazol-2-yl)anilino)-2-oxoethoxy]-3H-1-benzofuran-2-yl]methyl]thiophen-2-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESCc1csc(N(C(=O)COc2cccc3c2OC(C)(Cc2ccc(CNC(=O)c4csc(NC(=O)COc5cccc6c5OC(C)(C)C6)n4)s2)C3)c2ccccc2)n1
InChIInChI=1S/C43H41N5O7S3/c1-26-24-57-41(45-26)48(29-12-6-5-7-13-29)36(50)23-53-34-15-9-11-28-19-43(4,55-38(28)34)20-30-16-17-31(58-30)21-44-39(51)32-25-56-40(46-32)47-35(49)22-52-33-14-8-10-27-18-42(2,3)54-37(27)33/h5-17,24-25H,18-23H2,1-4H3,(H,44,51)(H,46,47,49)
InChIKeyDKKMLNNYIBPLIF-UHFFFAOYSA-N
MW836.03 g/mol
LogP8.31
Rot. Bonds14

About 2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-N-[[5-[[2-methyl-7-[2-(N-(4-methyl-1,3-thiazol-2-yl)anilino)-2-oxoethoxy]-3H-1-benzofuran-2-yl]methyl]thiophen-2-yl]methyl]-1,3-thiazole-4-carboxamide

2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-N-[[5-[[2-methyl-7-[2-(N-(4-methyl-1,3-thiazol-2-yl)anilino)-2-oxoethoxy]-3H-1-benzofuran-2-yl]methyl]thiophen-2-yl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 153359562) has the molecular formula C43H41N5O7S3 and a molecular weight of 836.03 g/mol. Its IUPAC name is 2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-N-[[5-[[2-methyl-7-[2-(N-(4-methyl-1,3-thiazol-2-yl)anilino)-2-oxoethoxy]-3H-1-benzofuran-2-yl]methyl]thiophen-2-yl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-N-[[5-[[2-methyl-7-[2-(N-(4-methyl-1,3-thiazol-2-yl)anilino)-2-oxoethoxy]-3H-1-benzofuran-2-yl]methyl]thiophen-2-yl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID153359562
Molecular FormulaC43H41N5O7S3
Molecular Weight836.03 g/mol
Exact Mass835.22
IUPAC Name2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-N-[[5-[[2-methyl-7-[2-(N-(4-methyl-1,3-thiazol-2-yl)anilino)-2-oxoethoxy]-3H-1-benzofuran-2-yl]methyl]thiophen-2-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESCc1csc(N(C(=O)COc2cccc3c2OC(C)(Cc2ccc(CNC(=O)c4csc(NC(=O)COc5cccc6c5OC(C)(C)C6)n4)s2)C3)c2ccccc2)n1
InChIInChI=1S/C43H41N5O7S3/c1-26-24-57-41(45-26)48(29-12-6-5-7-13-29)36(50)23-53-34-15-9-11-28-19-43(4,55-38(28)34)20-30-16-17-31(58-30)21-44-39(51)32-25-56-40(46-32)47-35(49)22-52-33-14-8-10-27-18-42(2,3)54-37(27)33/h5-17,24-25H,18-23H2,1-4H3,(H,44,51)(H,46,47,49)
InChIKeyDKKMLNNYIBPLIF-UHFFFAOYSA-N
XLogP8.31
TPSA141.21 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.03
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-N-[[5-[[2-methyl-7-[2-(N-(4-methyl-1,3-thiazol-2-yl)anilino)-2-oxoethoxy]-3H-1-benzofuran-2-yl]methyl]thiophen-2-yl]methyl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-N-[[5-[[2-methyl-7-[2-(N-(4-methyl-1,3-thiazol-2-yl)anilino)-2-oxoethoxy]-3H-1-benzofuran-2-yl]methyl]thiophen-2-yl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-N-[[5-[[2-methyl-7-[2-(N-(4-methyl-1,3-thiazol-2-yl)anilino)-2-oxoethoxy]-3H-1-benzofuran-2-yl]methyl]thiophen-2-yl]methyl]-1,3-thiazole-4-carboxamide (CID 153359562) is 2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-N-[[5-[[2-methyl-7-[2-(N-(4-methyl-1,3-thiazol-2-yl)anilino)-2-oxoethoxy]-3H-1-benzofuran-2-yl]methyl]thiophen-2-yl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-N-[[5-[[2-methyl-7-[2-(N-(4-methyl-1,3-thiazol-2-yl)anilino)-2-oxoethoxy]-3H-1-benzofuran-2-yl]methyl]thiophen-2-yl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-N-[[5-[[2-methyl-7-[2-(N-(4-methyl-1,3-thiazol-2-yl)anilino)-2-oxoethoxy]-3H-1-benzofuran-2-yl]methyl]thiophen-2-yl]methyl]-1,3-thiazole-4-carboxamide is Cc1csc(N(C(=O)COc2cccc3c2OC(C)(Cc2ccc(CNC(=O)c4csc(NC(=O)COc5cccc6c5OC(C)(C)C6)n4)s2)C3)c2ccccc2)n1.
What is the InChIKey of 2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-N-[[5-[[2-methyl-7-[2-(N-(4-methyl-1,3-thiazol-2-yl)anilino)-2-oxoethoxy]-3H-1-benzofuran-2-yl]methyl]thiophen-2-yl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is DKKMLNNYIBPLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41N5O7S3/c1-26-24-57-41(45-26)48(29-12-6-5-7-13-29)36(50)23-53-34-15-9-11-28-19-43(4,55-38(28)34)20-30-16-17-31(58-30)21-44-39(51)32-25-56-40(46-32)47-35(49)22-52-33-14-8-10-27-18-42(2,3)54-37(27)33/h5-17,24-25H,18-23H2,1-4H3,(H,44,51)(H,46,47,49).
What are the key properties of 2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-N-[[5-[[2-methyl-7-[2-(N-(4-methyl-1,3-thiazol-2-yl)anilino)-2-oxoethoxy]-3H-1-benzofuran-2-yl]methyl]thiophen-2-yl]methyl]-1,3-thiazole-4-carboxamide?
2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-N-[[5-[[2-methyl-7-[2-(N-(4-methyl-1,3-thiazol-2-yl)anilino)-2-oxoethoxy]-3H-1-benzofuran-2-yl]methyl]thiophen-2-yl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 836.03 g/mol, XLogP of 8.31, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-N-[[5-[[2-methyl-7-[2-(N-(4-methyl-1,3-thiazol-2-yl)anilino)-2-oxoethoxy]-3H-1-benzofuran-2-yl]methyl]thiophen-2-yl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 153359562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).