methyl 2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C19H29N2O4S+ — CID 8900264

IUPACmethyl 2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C[NH+]2C[C@@H](C)O[C@@H](C)C2)sc2c1CCCCC2
InChIInChI=1S/C19H28N2O4S/c1-12-9-21(10-13(2)25-12)11-16(22)20-18-17(19(23)24-3)14-7-5-4-6-8-15(14)26-18/h12-13H,4-11H2,1-3H3,(H,20,22)/p+1/t12-,13+
InChIKeyRJPLDCNMWXUTDG-BETUJISGSA-O
MW381.52 g/mol
LogP1.43
Rot. Bonds4

About methyl 2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 8900264) has the molecular formula C19H29N2O4S+ and a molecular weight of 381.52 g/mol. Its IUPAC name is methyl 2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID8900264
Molecular FormulaC19H29N2O4S+
Molecular Weight381.52 g/mol
Exact Mass381.18
IUPAC Namemethyl 2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C[NH+]2C[C@@H](C)O[C@@H](C)C2)sc2c1CCCCC2
InChIInChI=1S/C19H28N2O4S/c1-12-9-21(10-13(2)25-12)11-16(22)20-18-17(19(23)24-3)14-7-5-4-6-8-15(14)26-18/h12-13H,4-11H2,1-3H3,(H,20,22)/p+1/t12-,13+
InChIKeyRJPLDCNMWXUTDG-BETUJISGSA-O
XLogP1.43
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-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 2-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2383896
ethyl 2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5102313
methyl 2-[(2-aminoacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 39177869
methyl 2-[[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4090137
methyl 2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 8963399
methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28637903
methyl 2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8963406
methyl 2-[[2-(dimethylamino)acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22200546
methyl 2-[(2,6-dimethylmorpholine-4-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4514177
2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8540726
methyl 2-[[2-(4-benzylpiperidin-1-ium-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2559998
methyl 2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2685095

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 8900264) is methyl 2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)C[NH+]2C[C@@H](C)O[C@@H](C)C2)sc2c1CCCCC2.
What is the InChIKey of methyl 2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is RJPLDCNMWXUTDG-BETUJISGSA-O. The full InChI is InChI=1S/C19H28N2O4S/c1-12-9-21(10-13(2)25-12)11-16(22)20-18-17(19(23)24-3)14-7-5-4-6-8-15(14)26-18/h12-13H,4-11H2,1-3H3,(H,20,22)/p+1/t12-,13+.
What are the key properties of methyl 2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 381.52 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 8900264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).