methyl (6R)-2-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H21F2NO5S — CID 998624

IUPACmethyl (6R)-2-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(OC(F)F)c(OC)c2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C20H21F2NO5S/c1-10-4-6-12-15(8-10)29-18(16(12)19(25)27-3)23-17(24)11-5-7-13(28-20(21)22)14(9-11)26-2/h5,7,9-10,20H,4,6,8H2,1-3H3,(H,23,24)/t10-/m1/s1
InChIKeyDQKJAMIWMYTUNN-SNVBAGLBSA-N
MW425.45 g/mol
LogP4.52
Rot. Bonds6

About methyl (6R)-2-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl (6R)-2-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 998624) has the molecular formula C20H21F2NO5S and a molecular weight of 425.45 g/mol. Its IUPAC name is methyl (6R)-2-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-2-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID998624
Molecular FormulaC20H21F2NO5S
Molecular Weight425.45 g/mol
Exact Mass425.11
IUPAC Namemethyl (6R)-2-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(OC(F)F)c(OC)c2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C20H21F2NO5S/c1-10-4-6-12-15(8-10)29-18(16(12)19(25)27-3)23-17(24)11-5-7-13(28-20(21)22)14(9-11)26-2/h5,7,9-10,20H,4,6,8H2,1-3H3,(H,23,24)/t10-/m1/s1
InChIKeyDQKJAMIWMYTUNN-SNVBAGLBSA-N
XLogP4.52
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (6R)-2-[[4-(difluoromethoxy)-3-methoxybenzoyl]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

methyl (6R)-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718762
methyl 6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2789217
methyl (6R)-2-[(2-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219260
methyl 6-methyl-2-[(4-methylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43980963
methyl (6S)-6-methyl-2-[(4-methylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7565372
methyl 2-[(4-ethylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19225845
methyl (6S)-2-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7919180
methyl (6R)-2-[(4-ethylsulfanylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7579258
methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2789222
methyl (6R)-2-[(4-ethylsulfonylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7579462
methyl 2-[(2-bromobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4682344
ethyl (6R)-2-[[2-(3,4-dimethoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1191293

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-2-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl (6R)-2-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 998624) is methyl (6R)-2-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl (6R)-2-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl (6R)-2-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc(OC(F)F)c(OC)c2)sc2c1CC[C@@H](C)C2.
What is the InChIKey of methyl (6R)-2-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is DQKJAMIWMYTUNN-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H21F2NO5S/c1-10-4-6-12-15(8-10)29-18(16(12)19(25)27-3)23-17(24)11-5-7-13(28-20(21)22)14(9-11)26-2/h5,7,9-10,20H,4,6,8H2,1-3H3,(H,23,24)/t10-/m1/s1.
What are the key properties of methyl (6R)-2-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl (6R)-2-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 425.45 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-2-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 998624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).