methyl 2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C23H30N3O3S+ — CID 2685095

IUPACmethyl 2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C[NH+]2CCN(c3ccccc3)CC2)sc2c1CCCCC2
InChIInChI=1S/C23H29N3O3S/c1-29-23(28)21-18-10-6-3-7-11-19(18)30-22(21)24-20(27)16-25-12-14-26(15-13-25)17-8-4-2-5-9-17/h2,4-5,8-9H,3,6-7,10-16H2,1H3,(H,24,27)/p+1
InChIKeyGZEFLFRZHVCOSO-UHFFFAOYSA-O
MW428.58 g/mol
LogP2.15
Rot. Bonds5

About methyl 2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 2685095) has the molecular formula C23H30N3O3S+ and a molecular weight of 428.58 g/mol. Its IUPAC name is methyl 2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID2685095
Molecular FormulaC23H30N3O3S+
Molecular Weight428.58 g/mol
Exact Mass428.20
IUPAC Namemethyl 2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C[NH+]2CCN(c3ccccc3)CC2)sc2c1CCCCC2
InChIInChI=1S/C23H29N3O3S/c1-29-23(28)21-18-10-6-3-7-11-19(18)30-22(21)24-20(27)16-25-12-14-26(15-13-25)17-8-4-2-5-9-17/h2,4-5,8-9H,3,6-7,10-16H2,1H3,(H,24,27)/p+1
InChIKeyGZEFLFRZHVCOSO-UHFFFAOYSA-O
XLogP2.15
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8547331
2-[[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 8587787
methyl 2-[[2-(4-benzylpiperidin-1-ium-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2559998
methyl 2-[(4-phenylpiperazine-1-carbothioyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19654367
methyl 2-(3,3-diphenylpropanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4088152
methyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22200612
2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8547349
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
methyl 2-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4824708
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-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22200151
N-benzyl-2-[(2-piperidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7472974

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 2685095) is methyl 2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)C[NH+]2CCN(c3ccccc3)CC2)sc2c1CCCCC2.
What is the InChIKey of methyl 2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is GZEFLFRZHVCOSO-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3O3S/c1-29-23(28)21-18-10-6-3-7-11-19(18)30-22(21)24-20(27)16-25-12-14-26(15-13-25)17-8-4-2-5-9-17/h2,4-5,8-9H,3,6-7,10-16H2,1H3,(H,24,27)/p+1.
What are the key properties of methyl 2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 428.58 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 2685095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).