methyl 4-[[(3R,4R)-3-(3,4-dimethoxyphenyl)thian-4-yl]carbamoyl]benzoate

C44H50N2O10S2 — CID 162013638

IUPACmethyl 4-[[(3R,4R)-3-(3,4-dimethoxyphenyl)thian-4-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N[C@@H]2CCSC[C@@H]2c2ccc(OC)c(OC)c2)cc1.COC(=O)c1ccc(C(=O)N[C@@H]2CCSC[C@@H]2c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/2C22H25NO5S/c2*1-26-19-9-8-16(12-20(19)27-2)17-13-29-11-10-18(17)23-21(24)14-4-6-15(7-5-14)22(25)28-3/h2*4-9,12,17-18H,10-11,13H2,1-3H3,(H,23,24)/t2*17-,18-/m11/s1
InChIKeyYTUSGBFVJLETSG-SZEXEZDWSA-N
MW831.02 g/mol
LogP7.02
Rot. Bonds12

About methyl 4-[[(3R,4R)-3-(3,4-dimethoxyphenyl)thian-4-yl]carbamoyl]benzoate

methyl 4-[[(3R,4R)-3-(3,4-dimethoxyphenyl)thian-4-yl]carbamoyl]benzoate (PubChem CID 162013638) has the molecular formula C44H50N2O10S2 and a molecular weight of 831.02 g/mol. Its IUPAC name is methyl 4-[[(3R,4R)-3-(3,4-dimethoxyphenyl)thian-4-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3R,4R)-3-(3,4-dimethoxyphenyl)thian-4-yl]carbamoyl]benzoate
PubChem CID162013638
Molecular FormulaC44H50N2O10S2
Molecular Weight831.02 g/mol
Exact Mass830.29
IUPAC Namemethyl 4-[[(3R,4R)-3-(3,4-dimethoxyphenyl)thian-4-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N[C@@H]2CCSC[C@@H]2c2ccc(OC)c(OC)c2)cc1.COC(=O)c1ccc(C(=O)N[C@@H]2CCSC[C@@H]2c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/2C22H25NO5S/c2*1-26-19-9-8-16(12-20(19)27-2)17-13-29-11-10-18(17)23-21(24)14-4-6-15(7-5-14)22(25)28-3/h2*4-9,12,17-18H,10-11,13H2,1-3H3,(H,23,24)/t2*17-,18-/m11/s1
InChIKeyYTUSGBFVJLETSG-SZEXEZDWSA-N
XLogP7.02
TPSA147.72 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.02
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

4-[(4-benzyl-1-piperidinyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 2897769
methyl 4-[(E,4R)-5-[(3,4-dimethoxyphenyl)methylamino]-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
CID 5459527
methyl 4-[(Z,4R)-5-[(3,4-dimethoxyphenyl)methylamino]-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
CID 5459581
2-[(4S,10S,16S,22S)-6,18-bis[2-(1,3-benzodioxol-5-yl)acetyl]-10,16-dibenzyl-12-(3-cyclohexylpropanoyl)-4,22-bis(2-methylpropyl)-2,8,14,20,23,25-hexaoxo-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide
CID 166625756
methyl 4-[(1S)-1-[[4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]benzoyl]amino]propyl]benzoate
CID 76324350
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 3143352
Methyl 2-(benzoylamino)-3-(4-(5-(2-(benzoylamino)-3-methoxy-3-oxopropyl)-2-methoxyphenoxy)phenyl)propanoate
CID 394215
Methyl 4-[5-[(3,4-dimethoxyphenyl)methylamino]-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
CID 73758508
Methyl 4-[[2-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexyl]carbamoyl]benzoate
CID 17909902
methyl 4-[[(1R,2R)-2-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexyl]carbamoyl]benzoate
CID 54312716
Bis[[4-[6-(4-tritylphenoxy)hexoxy]phenyl]methyl]azanium;(12,19-dioxo-2,5,8,11,20,23,26,29-octaoxa-14,17-dithiatricyclo[28.8.0.032,37]octatriaconta-1(38),30,32,34,36-pentaen-15-yl)methyl 4-methylbenzoate
CID 139251876
(2Z)-2-benzylidene-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]thiazine-6-carboxamide
CID 133581307

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3R,4R)-3-(3,4-dimethoxyphenyl)thian-4-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[(3R,4R)-3-(3,4-dimethoxyphenyl)thian-4-yl]carbamoyl]benzoate (CID 162013638) is methyl 4-[[(3R,4R)-3-(3,4-dimethoxyphenyl)thian-4-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[(3R,4R)-3-(3,4-dimethoxyphenyl)thian-4-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[(3R,4R)-3-(3,4-dimethoxyphenyl)thian-4-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)N[C@@H]2CCSC[C@@H]2c2ccc(OC)c(OC)c2)cc1.COC(=O)c1ccc(C(=O)N[C@@H]2CCSC[C@@H]2c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of methyl 4-[[(3R,4R)-3-(3,4-dimethoxyphenyl)thian-4-yl]carbamoyl]benzoate?
The InChIKey is YTUSGBFVJLETSG-SZEXEZDWSA-N. The full InChI is InChI=1S/2C22H25NO5S/c2*1-26-19-9-8-16(12-20(19)27-2)17-13-29-11-10-18(17)23-21(24)14-4-6-15(7-5-14)22(25)28-3/h2*4-9,12,17-18H,10-11,13H2,1-3H3,(H,23,24)/t2*17-,18-/m11/s1.
What are the key properties of methyl 4-[[(3R,4R)-3-(3,4-dimethoxyphenyl)thian-4-yl]carbamoyl]benzoate?
methyl 4-[[(3R,4R)-3-(3,4-dimethoxyphenyl)thian-4-yl]carbamoyl]benzoate has a molecular weight of 831.02 g/mol, XLogP of 7.02, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3R,4R)-3-(3,4-dimethoxyphenyl)thian-4-yl]carbamoyl]benzoate is sourced from PubChem (CID 162013638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).