methyl 2-[[3-(morpholin-4-ylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H26N2O4S — CID 92680114

IUPACmethyl 2-[[3-(morpholin-4-ylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccc(CN3CCOCC3)c2)sc2c1CCCC2
InChIInChI=1S/C22H26N2O4S/c1-27-22(26)19-17-7-2-3-8-18(17)29-21(19)23-20(25)16-6-4-5-15(13-16)14-24-9-11-28-12-10-24/h4-6,13H,2-3,7-12,14H2,1H3,(H,23,25)
InChIKeyHXUBCYHSMPSMQM-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.50
Rot. Bonds5

About methyl 2-[[3-(morpholin-4-ylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[3-(morpholin-4-ylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 92680114) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is methyl 2-[[3-(morpholin-4-ylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-(morpholin-4-ylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID92680114
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Namemethyl 2-[[3-(morpholin-4-ylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccc(CN3CCOCC3)c2)sc2c1CCCC2
InChIInChI=1S/C22H26N2O4S/c1-27-22(26)19-17-7-2-3-8-18(17)29-21(19)23-20(25)16-6-4-5-15(13-16)14-24-9-11-28-12-10-24/h4-6,13H,2-3,7-12,14H2,1H3,(H,23,25)
InChIKeyHXUBCYHSMPSMQM-UHFFFAOYSA-N
XLogP3.50
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[3-(morpholin-4-ylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4161537
methyl 2-[(3-bromobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1184473
methyl 2-[(3-ethylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7579073
methyl 4-methyl-3-[[3-(morpholin-4-ylmethyl)benzoyl]amino]benzoate
CID 30396966
methyl 2-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55362940
methyl 2-[(3-methylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7565668
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
methyl 2-[[3-(2-phenylethoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17134312
methyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 7565673
methyl 2-[(4-benzylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4618224
methyl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 969300
methyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7267113

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(morpholin-4-ylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[3-(morpholin-4-ylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 92680114) is methyl 2-[[3-(morpholin-4-ylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[3-(morpholin-4-ylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[3-(morpholin-4-ylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cccc(CN3CCOCC3)c2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[3-(morpholin-4-ylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is HXUBCYHSMPSMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-27-22(26)19-17-7-2-3-8-18(17)29-21(19)23-20(25)16-6-4-5-15(13-16)14-24-9-11-28-12-10-24/h4-6,13H,2-3,7-12,14H2,1H3,(H,23,25).
What are the key properties of methyl 2-[[3-(morpholin-4-ylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[3-(morpholin-4-ylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 414.53 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(morpholin-4-ylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 92680114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).