methyl 3-[2,5-dimethyl-3-[[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]pyrrol-1-yl]-2-methylbenzoate

C31H31N3O3S — CID 126030509

IUPACmethyl 3-[2,5-dimethyl-3-[[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]pyrrol-1-yl]-2-methylbenzoate
SMILESCOC(=O)c1cccc(-n2c(C)cc(C=Nc3sc4c(c3C(=O)Nc3ccccc3)CCCC4)c2C)c1C
InChIInChI=1S/C31H31N3O3S/c1-19-17-22(21(3)34(19)26-15-10-14-24(20(26)2)31(36)37-4)18-32-30-28(25-13-8-9-16-27(25)38-30)29(35)33-23-11-6-5-7-12-23/h5-7,10-12,14-15,17-18H,8-9,13,16H2,1-4H3,(H,33,35)
InChIKeyNLHJEOKTEOVSJI-UHFFFAOYSA-N
MW525.67 g/mol
LogP7.13
Rot. Bonds6

About methyl 3-[2,5-dimethyl-3-[[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]pyrrol-1-yl]-2-methylbenzoate

methyl 3-[2,5-dimethyl-3-[[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]pyrrol-1-yl]-2-methylbenzoate (PubChem CID 126030509) has the molecular formula C31H31N3O3S and a molecular weight of 525.67 g/mol. Its IUPAC name is methyl 3-[2,5-dimethyl-3-[[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]pyrrol-1-yl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[2,5-dimethyl-3-[[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]pyrrol-1-yl]-2-methylbenzoate
PubChem CID126030509
Molecular FormulaC31H31N3O3S
Molecular Weight525.67 g/mol
Exact Mass525.21
IUPAC Namemethyl 3-[2,5-dimethyl-3-[[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]pyrrol-1-yl]-2-methylbenzoate
SMILESCOC(=O)c1cccc(-n2c(C)cc(C=Nc3sc4c(c3C(=O)Nc3ccccc3)CCCC4)c2C)c1C
InChIInChI=1S/C31H31N3O3S/c1-19-17-22(21(3)34(19)26-15-10-14-24(20(26)2)31(36)37-4)18-32-30-28(25-13-8-9-16-27(25)38-30)29(35)33-23-11-6-5-7-12-23/h5-7,10-12,14-15,17-18H,8-9,13,16H2,1-4H3,(H,33,35)
InChIKeyNLHJEOKTEOVSJI-UHFFFAOYSA-N
XLogP7.13
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 3-[2,5-dimethyl-3-[[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]pyrrol-1-yl]-2-methylbenzoate with MolForge

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Related Compounds

methyl 3-[3-[[3-(cyclohexylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
CID 126022784
methyl 3-[[2,5-dimethyl-1-[3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylideneamino]-2-methylbenzoate
CID 124534100
ethyl 2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126073884
N-cyclohexyl-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4240037
ethyl 2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126069557
2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-N-phenyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 137051448
2-chloro-N-[[2,5-dimethyl-1-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 3300926
N-(3,4-dimethylphenyl)-2-[(2-hydroxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 135718831
2-[3-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126043639
2-[3-[[4-(4-methoxyphenoxy)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 124533995
2-[2,5-dimethyl-3-(phenyliminomethyl)pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 126390174
2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137162369

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,5-dimethyl-3-[[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]pyrrol-1-yl]-2-methylbenzoate?
The IUPAC name of methyl 3-[2,5-dimethyl-3-[[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]pyrrol-1-yl]-2-methylbenzoate (CID 126030509) is methyl 3-[2,5-dimethyl-3-[[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]pyrrol-1-yl]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[2,5-dimethyl-3-[[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]pyrrol-1-yl]-2-methylbenzoate?
The canonical SMILES for methyl 3-[2,5-dimethyl-3-[[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]pyrrol-1-yl]-2-methylbenzoate is COC(=O)c1cccc(-n2c(C)cc(C=Nc3sc4c(c3C(=O)Nc3ccccc3)CCCC4)c2C)c1C.
What is the InChIKey of methyl 3-[2,5-dimethyl-3-[[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]pyrrol-1-yl]-2-methylbenzoate?
The InChIKey is NLHJEOKTEOVSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3S/c1-19-17-22(21(3)34(19)26-15-10-14-24(20(26)2)31(36)37-4)18-32-30-28(25-13-8-9-16-27(25)38-30)29(35)33-23-11-6-5-7-12-23/h5-7,10-12,14-15,17-18H,8-9,13,16H2,1-4H3,(H,33,35).
What are the key properties of methyl 3-[2,5-dimethyl-3-[[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]pyrrol-1-yl]-2-methylbenzoate?
methyl 3-[2,5-dimethyl-3-[[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]pyrrol-1-yl]-2-methylbenzoate has a molecular weight of 525.67 g/mol, XLogP of 7.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2,5-dimethyl-3-[[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]pyrrol-1-yl]-2-methylbenzoate is sourced from PubChem (CID 126030509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).