2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C31H35ClN2O3S — CID 2717602

IUPAC2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1cc(C=Nc2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C31H35ClN2O3S/c1-2-36-26-18-22(17-25(32)29(26)37-20-21-11-5-3-6-12-21)19-33-31-28(24-15-9-10-16-27(24)38-31)30(35)34-23-13-7-4-8-14-23/h3,5-6,11-12,17-19,23H,2,4,7-10,13-16,20H2,1H3,(H,34,35)
InChIKeyFWKICMMMMSNCDF-UHFFFAOYSA-N
MW551.15 g/mol
LogP8.07
Rot. Bonds9

About 2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2717602) has the molecular formula C31H35ClN2O3S and a molecular weight of 551.15 g/mol. Its IUPAC name is 2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2717602
Molecular FormulaC31H35ClN2O3S
Molecular Weight551.15 g/mol
Exact Mass550.21
IUPAC Name2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1cc(C=Nc2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C31H35ClN2O3S/c1-2-36-26-18-22(17-25(32)29(26)37-20-21-11-5-3-6-12-21)19-33-31-28(24-15-9-10-16-27(24)38-31)30(35)34-23-13-7-4-8-14-23/h3,5-6,11-12,17-19,23H,2,4,7-10,13-16,20H2,1H3,(H,34,35)
InChIKeyFWKICMMMMSNCDF-UHFFFAOYSA-N
XLogP8.07
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.15
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6009951
2-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135607389
N-cyclohexyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2717605
N-benzyl-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126002647
4-[(E)-[3-(cyclohexylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]benzoic acid
CID 22829068
2-[(Z)-[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6178451
2-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135642996
N-cyclohexyl-2-[(Z)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 21207114
N-benzyl-2-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135589092
2-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 21207125
2-[(3-chloro-4-ethoxyphenyl)methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126167152
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 2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2717602) is 2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOc1cc(C=Nc2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc(Cl)c1OCc1ccccc1.
What is the InChIKey of 2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is FWKICMMMMSNCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN2O3S/c1-2-36-26-18-22(17-25(32)29(26)37-20-21-11-5-3-6-12-21)19-33-31-28(24-15-9-10-16-27(24)38-31)30(35)34-23-13-7-4-8-14-23/h3,5-6,11-12,17-19,23H,2,4,7-10,13-16,20H2,1H3,(H,34,35).
What are the key properties of 2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 551.15 g/mol, XLogP of 8.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2717602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).