N-[2,3-dimethoxy-5-[4-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-2-yl]phenyl]acetamide

C22H27NO6S2 — CID 19041760

IUPACN-[2,3-dimethoxy-5-[4-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-2-yl]phenyl]acetamide
SMILESCOc1cc(C2SCC(c3cc(OC)c(OC)c(OC)c3)S2)cc(NC(C)=O)c1OC
InChIInChI=1S/C22H27NO6S2/c1-12(24)23-15-7-14(10-16(25-2)20(15)28-5)22-30-11-19(31-22)13-8-17(26-3)21(29-6)18(9-13)27-4/h7-10,19,22H,11H2,1-6H3,(H,23,24)
InChIKeyCYVLQOILDSRMMB-UHFFFAOYSA-N
MW465.59 g/mol
LogP4.91
Rot. Bonds8

About N-[2,3-dimethoxy-5-[4-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-2-yl]phenyl]acetamide

N-[2,3-dimethoxy-5-[4-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-2-yl]phenyl]acetamide (PubChem CID 19041760) has the molecular formula C22H27NO6S2 and a molecular weight of 465.59 g/mol. Its IUPAC name is N-[2,3-dimethoxy-5-[4-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2,3-dimethoxy-5-[4-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-2-yl]phenyl]acetamide
PubChem CID19041760
Molecular FormulaC22H27NO6S2
Molecular Weight465.59 g/mol
Exact Mass465.13
IUPAC NameN-[2,3-dimethoxy-5-[4-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-2-yl]phenyl]acetamide
SMILESCOc1cc(C2SCC(c3cc(OC)c(OC)c(OC)c3)S2)cc(NC(C)=O)c1OC
InChIInChI=1S/C22H27NO6S2/c1-12(24)23-15-7-14(10-16(25-2)20(15)28-5)22-30-11-19(31-22)13-8-17(26-3)21(29-6)18(9-13)27-4/h7-10,19,22H,11H2,1-6H3,(H,23,24)
InChIKeyCYVLQOILDSRMMB-UHFFFAOYSA-N
XLogP4.91
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,4S)-2,4-bis(3,4,5-trimethoxyphenyl)-1,3-dithiolane
CID 54048367
2-[2,6-dimethoxy-4-[(2S,4S)-4-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-2-yl]phenoxy]ethanol
CID 22873813
ethyl 4-[2,6-dimethoxy-4-[(2R,4R)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-4-yl]phenoxy]butanoate
CID 54546793
2-[2,6-dimethoxy-4-[(2S,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-4-yl]phenoxy]ethyl N-(pyridin-2-ylmethyl)carbamate
CID 86750984
2,6-bis(3,4,5-trimethoxyphenyl)thian-4-one
CID 154121584
N-(2,4,5-trimethoxyphenyl)acetamide
CID 54074808
3,4,5-trimethoxy-N-(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)benzamide
CID 1163292
(2R,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6942941
N'-acetyl-3,4,5-trimethoxybenzohydrazide
CID 913637
N-(4-chloro-2-methoxyphenyl)acetamide
CID 593884
dimethyl (1S,2S,3R,4R)-3,4-bis(3,4,5-trimethoxyphenyl)cyclobutane-1,2-dicarboxylate
CID 122215201
[2,5-bis(3,4,5-trimethoxyphenyl)cyclopentyl] acetate
CID 19887993

Frequently Asked Questions

What is the IUPAC name of N-[2,3-dimethoxy-5-[4-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-2-yl]phenyl]acetamide?
The IUPAC name of N-[2,3-dimethoxy-5-[4-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-2-yl]phenyl]acetamide (CID 19041760) is N-[2,3-dimethoxy-5-[4-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[2,3-dimethoxy-5-[4-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-2-yl]phenyl]acetamide?
The canonical SMILES for N-[2,3-dimethoxy-5-[4-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-2-yl]phenyl]acetamide is COc1cc(C2SCC(c3cc(OC)c(OC)c(OC)c3)S2)cc(NC(C)=O)c1OC.
What is the InChIKey of N-[2,3-dimethoxy-5-[4-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-2-yl]phenyl]acetamide?
The InChIKey is CYVLQOILDSRMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6S2/c1-12(24)23-15-7-14(10-16(25-2)20(15)28-5)22-30-11-19(31-22)13-8-17(26-3)21(29-6)18(9-13)27-4/h7-10,19,22H,11H2,1-6H3,(H,23,24).
What are the key properties of N-[2,3-dimethoxy-5-[4-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-2-yl]phenyl]acetamide?
N-[2,3-dimethoxy-5-[4-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-2-yl]phenyl]acetamide has a molecular weight of 465.59 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-dimethoxy-5-[4-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-2-yl]phenyl]acetamide is sourced from PubChem (CID 19041760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).