N-(2,5-dimethylphenyl)-2-[(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide

C29H31N3OS — CID 137047378

IUPACN-(2,5-dimethylphenyl)-2-[(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
SMILESCc1ccc(C)c(NC(=O)c2c(N=Cc3c(C)[nH]c4ccccc34)sc3c2CCCCCC3)c1
InChIInChI=1S/C29H31N3OS/c1-18-14-15-19(2)25(16-18)32-28(33)27-22-11-6-4-5-7-13-26(22)34-29(27)30-17-23-20(3)31-24-12-9-8-10-21(23)24/h8-10,12,14-17,31H,4-7,11,13H2,1-3H3,(H,32,33)
InChIKeyZVJHPVPEHOUFLH-UHFFFAOYSA-N
MW469.65 g/mol
LogP7.82
Rot. Bonds4

About N-(2,5-dimethylphenyl)-2-[(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide

N-(2,5-dimethylphenyl)-2-[(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide (PubChem CID 137047378) has the molecular formula C29H31N3OS and a molecular weight of 469.65 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
PubChem CID137047378
Molecular FormulaC29H31N3OS
Molecular Weight469.65 g/mol
Exact Mass469.22
IUPAC NameN-(2,5-dimethylphenyl)-2-[(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
SMILESCc1ccc(C)c(NC(=O)c2c(N=Cc3c(C)[nH]c4ccccc34)sc3c2CCCCCC3)c1
InChIInChI=1S/C29H31N3OS/c1-18-14-15-19(2)25(16-18)32-28(33)27-22-11-6-4-5-7-13-26(22)34-29(27)30-17-23-20(3)31-24-12-9-8-10-21(23)24/h8-10,12,14-17,31H,4-7,11,13H2,1-3H3,(H,32,33)
InChIKeyZVJHPVPEHOUFLH-UHFFFAOYSA-N
XLogP7.82
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-dimethylphenyl)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 137047303
N-(furan-2-ylmethyl)-2-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135628582
N-(2,4-dimethylphenyl)-2-[(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4268152
2-[(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137173889
N-(3,4-dimethylphenyl)-2-[(2-hydroxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 135718831
2-[(4-fluorophenyl)methylideneamino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3280141
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135685200
ethyl (1Z)-N-[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanimidate
CID 16640300
N-(2,5-dimethylphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126024245
N-(3,4-dimethylphenyl)-2-[[(E)-3-phenylprop-2-enylidene]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126017772
2-[(5-bromofuran-2-yl)methylideneamino]-N-(2,3-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 23903834
2-[[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-N-(2-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126023214

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide (CID 137047378) is N-(2,5-dimethylphenyl)-2-[(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide is Cc1ccc(C)c(NC(=O)c2c(N=Cc3c(C)[nH]c4ccccc34)sc3c2CCCCCC3)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The InChIKey is ZVJHPVPEHOUFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3OS/c1-18-14-15-19(2)25(16-18)32-28(33)27-22-11-6-4-5-7-13-26(22)34-29(27)30-17-23-20(3)31-24-12-9-8-10-21(23)24/h8-10,12,14-17,31H,4-7,11,13H2,1-3H3,(H,32,33).
What are the key properties of N-(2,5-dimethylphenyl)-2-[(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
N-(2,5-dimethylphenyl)-2-[(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide has a molecular weight of 469.65 g/mol, XLogP of 7.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide is sourced from PubChem (CID 137047378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).