2-hydroxy-N-[2-[(8-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)oxy]acetyl]-3-(2-methylphenoxy)propanamide

C23H27NO6S — CID 57156675

IUPAC2-hydroxy-N-[2-[(8-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)oxy]acetyl]-3-(2-methylphenoxy)propanamide
SMILESCOc1cc2c(cc1OCC(=O)NC(=O)C(O)COc1ccccc1C)CCCCS2
InChIInChI=1S/C23H27NO6S/c1-15-7-3-4-9-18(15)29-13-17(25)23(27)24-22(26)14-30-20-11-16-8-5-6-10-31-21(16)12-19(20)28-2/h3-4,7,9,11-12,17,25H,5-6,8,10,13-14H2,1-2H3,(H,24,26,27)
InChIKeyXFIJPEWYRVWRPX-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.89
Rot. Bonds8

About 2-hydroxy-N-[2-[(8-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)oxy]acetyl]-3-(2-methylphenoxy)propanamide

2-hydroxy-N-[2-[(8-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)oxy]acetyl]-3-(2-methylphenoxy)propanamide (PubChem CID 57156675) has the molecular formula C23H27NO6S and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-hydroxy-N-[2-[(8-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)oxy]acetyl]-3-(2-methylphenoxy)propanamide.

Molecular Properties

Compound Name2-hydroxy-N-[2-[(8-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)oxy]acetyl]-3-(2-methylphenoxy)propanamide
PubChem CID57156675
Molecular FormulaC23H27NO6S
Molecular Weight445.54 g/mol
Exact Mass445.16
IUPAC Name2-hydroxy-N-[2-[(8-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)oxy]acetyl]-3-(2-methylphenoxy)propanamide
SMILESCOc1cc2c(cc1OCC(=O)NC(=O)C(O)COc1ccccc1C)CCCCS2
InChIInChI=1S/C23H27NO6S/c1-15-7-3-4-9-18(15)29-13-17(25)23(27)24-22(26)14-30-20-11-16-8-5-6-10-31-21(16)12-19(20)28-2/h3-4,7,9,11-12,17,25H,5-6,8,10,13-14H2,1-2H3,(H,24,26,27)
InChIKeyXFIJPEWYRVWRPX-UHFFFAOYSA-N
XLogP2.89
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[(6-methoxy-3,4-dihydro-2H-thiochromen-7-yl)oxy]ethylamino]-3-(2-methylphenoxy)propan-2-ol
CID 70512318
2-(2-methylphenoxy)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 16545520
(2S)-2-hydroxy-3-(2-methylphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125161906
2-(2-methoxyphenoxy)-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4506420
2,4,5-trimethoxy-N'-[2-(2-methylphenoxy)acetyl]benzohydrazide
CID 9470051
3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-3-(2-methylphenoxy)propyl]propanamide
CID 84564084
N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-2-(2-methylphenoxy)acetamide
CID 99993393
N-(2-methoxyphenyl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetamide
CID 100747328
2-(3,5-dimethoxyphenoxy)-N-[1-(2-methylphenoxy)propan-2-yl]acetamide
CID 132654122
N-[(2R)-2-hydroxypropyl]-2-(2-methylphenoxy)acetamide
CID 83032241
N'-[2-(2-methylphenoxy)acetyl]cyclobutanecarbohydrazide
CID 8696588
methyl 3-(2-methylphenoxy)-2-thiophen-2-ylpropanoate
CID 117240950

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[2-[(8-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)oxy]acetyl]-3-(2-methylphenoxy)propanamide?
The IUPAC name of 2-hydroxy-N-[2-[(8-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)oxy]acetyl]-3-(2-methylphenoxy)propanamide (CID 57156675) is 2-hydroxy-N-[2-[(8-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)oxy]acetyl]-3-(2-methylphenoxy)propanamide.
What is the SMILES notation for 2-hydroxy-N-[2-[(8-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)oxy]acetyl]-3-(2-methylphenoxy)propanamide?
The canonical SMILES for 2-hydroxy-N-[2-[(8-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)oxy]acetyl]-3-(2-methylphenoxy)propanamide is COc1cc2c(cc1OCC(=O)NC(=O)C(O)COc1ccccc1C)CCCCS2.
What is the InChIKey of 2-hydroxy-N-[2-[(8-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)oxy]acetyl]-3-(2-methylphenoxy)propanamide?
The InChIKey is XFIJPEWYRVWRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6S/c1-15-7-3-4-9-18(15)29-13-17(25)23(27)24-22(26)14-30-20-11-16-8-5-6-10-31-21(16)12-19(20)28-2/h3-4,7,9,11-12,17,25H,5-6,8,10,13-14H2,1-2H3,(H,24,26,27).
What are the key properties of 2-hydroxy-N-[2-[(8-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)oxy]acetyl]-3-(2-methylphenoxy)propanamide?
2-hydroxy-N-[2-[(8-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)oxy]acetyl]-3-(2-methylphenoxy)propanamide has a molecular weight of 445.54 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[2-[(8-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)oxy]acetyl]-3-(2-methylphenoxy)propanamide is sourced from PubChem (CID 57156675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).