ethyl (6R)-2-[[(2S)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoyl]oxypropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C29H34N2O8S — CID 97354153

IUPACethyl (6R)-2-[[(2S)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoyl]oxypropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2ccc(OCc3c(C)noc3C)c(OC)c2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C29H34N2O8S/c1-7-36-29(34)25-20-10-8-15(2)12-24(20)40-27(25)30-26(32)18(5)38-28(33)19-9-11-22(23(13-19)35-6)37-14-21-16(3)31-39-17(21)4/h9,11,13,15,18H,7-8,10,12,14H2,1-6H3,(H,30,32)/t15-,18+/m1/s1
InChIKeyAHFSSBSGLWBAOL-QAPCUYQASA-N
MW570.66 g/mol
LogP5.43
Rot. Bonds10

About ethyl (6R)-2-[[(2S)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoyl]oxypropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6R)-2-[[(2S)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoyl]oxypropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 97354153) has the molecular formula C29H34N2O8S and a molecular weight of 570.66 g/mol. Its IUPAC name is ethyl (6R)-2-[[(2S)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoyl]oxypropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-2-[[(2S)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoyl]oxypropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID97354153
Molecular FormulaC29H34N2O8S
Molecular Weight570.66 g/mol
Exact Mass570.20
IUPAC Nameethyl (6R)-2-[[(2S)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoyl]oxypropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2ccc(OCc3c(C)noc3C)c(OC)c2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C29H34N2O8S/c1-7-36-29(34)25-20-10-8-15(2)12-24(20)40-27(25)30-26(32)18(5)38-28(33)19-9-11-22(23(13-19)35-6)37-14-21-16(3)31-39-17(21)4/h9,11,13,15,18H,7-8,10,12,14H2,1-6H3,(H,30,32)/t15-,18+/m1/s1
InChIKeyAHFSSBSGLWBAOL-QAPCUYQASA-N
XLogP5.43
TPSA126.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.66
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl (6R)-2-[[(2S)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoyl]oxypropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 8524761
[1-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-methyl-1,3-thiazole-5-carboxylate
CID 55768910
ethyl (6R)-2-[[2-(3,4-dimethoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1191293
[1-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-2-oxopyridine-4-carboxylate
CID 55737567
ethyl (6R)-6-methyl-2-[[(2R)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2454356
ethyl 2-[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4012584
ethyl (6S)-2-[[(2S)-2-[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]oxypropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98363971
[(2S)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 2506025
ethyl 2-[2-(2,5-dichlorobenzoyl)oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3428239
ethyl 2-[2-(2-hydroxybenzoyl)oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3495960
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 2394830
ethyl 2-[(2,6-dimethoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2787372

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-2-[[(2S)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoyl]oxypropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6R)-2-[[(2S)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoyl]oxypropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 97354153) is ethyl (6R)-2-[[(2S)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoyl]oxypropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6R)-2-[[(2S)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoyl]oxypropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6R)-2-[[(2S)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoyl]oxypropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2ccc(OCc3c(C)noc3C)c(OC)c2)sc2c1CC[C@@H](C)C2.
What is the InChIKey of ethyl (6R)-2-[[(2S)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoyl]oxypropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is AHFSSBSGLWBAOL-QAPCUYQASA-N. The full InChI is InChI=1S/C29H34N2O8S/c1-7-36-29(34)25-20-10-8-15(2)12-24(20)40-27(25)30-26(32)18(5)38-28(33)19-9-11-22(23(13-19)35-6)37-14-21-16(3)31-39-17(21)4/h9,11,13,15,18H,7-8,10,12,14H2,1-6H3,(H,30,32)/t15-,18+/m1/s1.
What are the key properties of ethyl (6R)-2-[[(2S)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoyl]oxypropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6R)-2-[[(2S)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoyl]oxypropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 570.66 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-2-[[(2S)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoyl]oxypropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 97354153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).