hydroxymethyl 2-[5-[2-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]phenyl]thiophen-2-yl]acetate

C24H25NO7S — CID 58318525

IUPAChydroxymethyl 2-[5-[2-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]phenyl]thiophen-2-yl]acetate
SMILESCOc1ccc(CC(=O)Nc2ccccc2-c2ccc(CC(=O)OCO)s2)c(OC)c1OC
InChIInChI=1S/C24H25NO7S/c1-29-19-10-8-15(23(30-2)24(19)31-3)12-21(27)25-18-7-5-4-6-17(18)20-11-9-16(33-20)13-22(28)32-14-26/h4-11,26H,12-14H2,1-3H3,(H,25,27)
InChIKeyBWECZWYJLOXZNN-UHFFFAOYSA-N
MW471.53 g/mol
LogP3.66
Rot. Bonds10

About hydroxymethyl 2-[5-[2-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]phenyl]thiophen-2-yl]acetate

hydroxymethyl 2-[5-[2-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]phenyl]thiophen-2-yl]acetate (PubChem CID 58318525) has the molecular formula C24H25NO7S and a molecular weight of 471.53 g/mol. Its IUPAC name is hydroxymethyl 2-[5-[2-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]phenyl]thiophen-2-yl]acetate.

Molecular Properties

Compound Namehydroxymethyl 2-[5-[2-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]phenyl]thiophen-2-yl]acetate
PubChem CID58318525
Molecular FormulaC24H25NO7S
Molecular Weight471.53 g/mol
Exact Mass471.14
IUPAC Namehydroxymethyl 2-[5-[2-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]phenyl]thiophen-2-yl]acetate
SMILESCOc1ccc(CC(=O)Nc2ccccc2-c2ccc(CC(=O)OCO)s2)c(OC)c1OC
InChIInChI=1S/C24H25NO7S/c1-29-19-10-8-15(23(30-2)24(19)31-3)12-21(27)25-18-7-5-4-6-17(18)20-11-9-16(33-20)13-22(28)32-14-26/h4-11,26H,12-14H2,1-3H3,(H,25,27)
InChIKeyBWECZWYJLOXZNN-UHFFFAOYSA-N
XLogP3.66
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[5-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]phenyl]thiophen-2-yl]acetate
CID 59785717
N-(2-acetylphenyl)-2-(2,3,4-trimethoxyphenyl)acetamide
CID 18089670
N-(5-chloro-2-methoxyphenyl)-2-(2,3,4-trimethoxyphenyl)acetamide
CID 17462179
N-(9H-fluoren-3-yl)-2-(2,3,4-trimethoxyphenyl)acetamide
CID 9088349
4-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]benzamide
CID 17463761
2-(2,5-dimethoxyphenyl)-N-(2-phenylphenyl)acetamide
CID 78804018
N-[2-(ethylaminomethyl)phenyl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 119440825
3-nitro-N-[2-[5-(2-oxoethyl)thiophen-2-yl]phenyl]-5-(2,3,4-trimethoxyphenyl)benzamide
CID 88955601
N-(2-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 2599423
N-[(2-chlorophenyl)methyl]-2-(2,3,4-trimethoxyphenyl)acetamide
CID 9079447
N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-2-(2,3,4-trimethoxyphenyl)acetamide
CID 31685380
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-(2,3,4-trimethoxyphenyl)acetamide
CID 9090069

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 2-[5-[2-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]phenyl]thiophen-2-yl]acetate?
The IUPAC name of hydroxymethyl 2-[5-[2-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]phenyl]thiophen-2-yl]acetate (CID 58318525) is hydroxymethyl 2-[5-[2-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]phenyl]thiophen-2-yl]acetate.
What is the SMILES notation for hydroxymethyl 2-[5-[2-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]phenyl]thiophen-2-yl]acetate?
The canonical SMILES for hydroxymethyl 2-[5-[2-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]phenyl]thiophen-2-yl]acetate is COc1ccc(CC(=O)Nc2ccccc2-c2ccc(CC(=O)OCO)s2)c(OC)c1OC.
What is the InChIKey of hydroxymethyl 2-[5-[2-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]phenyl]thiophen-2-yl]acetate?
The InChIKey is BWECZWYJLOXZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO7S/c1-29-19-10-8-15(23(30-2)24(19)31-3)12-21(27)25-18-7-5-4-6-17(18)20-11-9-16(33-20)13-22(28)32-14-26/h4-11,26H,12-14H2,1-3H3,(H,25,27).
What are the key properties of hydroxymethyl 2-[5-[2-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]phenyl]thiophen-2-yl]acetate?
hydroxymethyl 2-[5-[2-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]phenyl]thiophen-2-yl]acetate has a molecular weight of 471.53 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 2-[5-[2-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]phenyl]thiophen-2-yl]acetate is sourced from PubChem (CID 58318525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).