methyl 2-[[2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate

C27H25Cl2NO3S — CID 170385284

IUPACmethyl 2-[[2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
SMILESCOC(=O)C1CC2(CC(NC(=O)c3c(Cl)sc(Cl)c3Cc3ccc(-c4ccccc4)cc3)C2)C1
InChIInChI=1S/C27H25Cl2NO3S/c1-33-26(32)19-12-27(13-19)14-20(15-27)30-25(31)22-21(23(28)34-24(22)29)11-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,19-20H,11-15H2,1H3,(H,30,31)
InChIKeyZHSLOTSRBXANHU-UHFFFAOYSA-N
MW514.47 g/mol
LogP6.77
Rot. Bonds6

About methyl 2-[[2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate

methyl 2-[[2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (PubChem CID 170385284) has the molecular formula C27H25Cl2NO3S and a molecular weight of 514.47 g/mol. Its IUPAC name is methyl 2-[[2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
PubChem CID170385284
Molecular FormulaC27H25Cl2NO3S
Molecular Weight514.47 g/mol
Exact Mass513.09
IUPAC Namemethyl 2-[[2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
SMILESCOC(=O)C1CC2(CC(NC(=O)c3c(Cl)sc(Cl)c3Cc3ccc(-c4ccccc4)cc3)C2)C1
InChIInChI=1S/C27H25Cl2NO3S/c1-33-26(32)19-12-27(13-19)14-20(15-27)30-25(31)22-21(23(28)34-24(22)29)11-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,19-20H,11-15H2,1H3,(H,30,31)
InChIKeyZHSLOTSRBXANHU-UHFFFAOYSA-N
XLogP6.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.47
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate with MolForge

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Related Compounds

N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide
CID 170385052
methyl 2-[[2,5-dibromo-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
CID 162734886
N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dibromo-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide
CID 170385051
N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide
CID 170385020
methyl 2-[[4-[(2-fluoro-4-phenylphenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
CID 162734983
2-[[4-[[4-(3-methoxyphenyl)phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 163282185
2-[[2,5-dimethyl-4-[(3-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 163282197
2-[[2,5-dimethyl-4-[[4-(3-methylphenyl)phenyl]methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 170385303
methyl 2-[[4-[(4-phenylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
CID 162734965
2-[[2-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 162734898
2-[[4-[[4-(4-fluorophenyl)phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 162734883
2-[[2,5-dimethyl-4-[(4-pyridin-3-ylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 162734953

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The IUPAC name of methyl 2-[[2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (CID 170385284) is methyl 2-[[2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate.
What is the SMILES notation for methyl 2-[[2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The canonical SMILES for methyl 2-[[2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is COC(=O)C1CC2(CC(NC(=O)c3c(Cl)sc(Cl)c3Cc3ccc(-c4ccccc4)cc3)C2)C1.
What is the InChIKey of methyl 2-[[2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The InChIKey is ZHSLOTSRBXANHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2NO3S/c1-33-26(32)19-12-27(13-19)14-20(15-27)30-25(31)22-21(23(28)34-24(22)29)11-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,19-20H,11-15H2,1H3,(H,30,31).
What are the key properties of methyl 2-[[2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
methyl 2-[[2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate has a molecular weight of 514.47 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is sourced from PubChem (CID 170385284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).