3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethoxy]-3,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide

C31H29Cl2N3O5S — CID 87419201

IUPAC3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethoxy]-3,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(OC)c1OCCN1CCc2sccc2C1c1ccc(Cl)cc1
InChIInChI=1S/C31H29Cl2N3O5S/c1-39-26-15-19(18-34-35-31(38)21-5-8-25(37)24(33)17-21)16-27(40-2)30(26)41-13-12-36-11-9-28-23(10-14-42-28)29(36)20-3-6-22(32)7-4-20/h3-8,10,14-18,29,37H,9,11-13H2,1-2H3,(H,35,38)/b34-18+
InChIKeyZGULUYDAOBCKGL-FABQOPTDSA-N
MW626.56 g/mol
LogP6.57
Rot. Bonds10

About 3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethoxy]-3,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide

3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethoxy]-3,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide (PubChem CID 87419201) has the molecular formula C31H29Cl2N3O5S and a molecular weight of 626.56 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethoxy]-3,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethoxy]-3,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide
PubChem CID87419201
Molecular FormulaC31H29Cl2N3O5S
Molecular Weight626.56 g/mol
Exact Mass625.12
IUPAC Name3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethoxy]-3,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(OC)c1OCCN1CCc2sccc2C1c1ccc(Cl)cc1
InChIInChI=1S/C31H29Cl2N3O5S/c1-39-26-15-19(18-34-35-31(38)21-5-8-25(37)24(33)17-21)16-27(40-2)30(26)41-13-12-36-11-9-28-23(10-14-42-28)29(36)20-3-6-22(32)7-4-20/h3-8,10,14-18,29,37H,9,11-13H2,1-2H3,(H,35,38)/b34-18+
InChIKeyZGULUYDAOBCKGL-FABQOPTDSA-N
XLogP6.57
TPSA92.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.56
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59092449
3-chloro-N-[[3,5-dibromo-4-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide
CID 72514443
4-chloro-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide
CID 899702
2-[2-chloro-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126201965
3-[[2-chloro-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126198234
3-chloro-N-[[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]-4,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 72514524
3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]ethoxy]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 87419292
3-chloro-N-[(E)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-3-methoxy-5-phenylphenyl]methylideneamino]-4-hydroxybenzamide
CID 87419237
4-[(4-chlorophenyl)methoxy]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 3473992
4-[(4-chlorophenoxy)methyl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 42992150
5-[5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-ynoic acid
CID 59092721
N-[(E)-[3-[(E)-2-(1-aminocyclohexyl)ethenyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59091872

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethoxy]-3,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of 3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethoxy]-3,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide (CID 87419201) is 3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethoxy]-3,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for 3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethoxy]-3,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for 3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethoxy]-3,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide is COc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(OC)c1OCCN1CCc2sccc2C1c1ccc(Cl)cc1.
What is the InChIKey of 3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethoxy]-3,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is ZGULUYDAOBCKGL-FABQOPTDSA-N. The full InChI is InChI=1S/C31H29Cl2N3O5S/c1-39-26-15-19(18-34-35-31(38)21-5-8-25(37)24(33)17-21)16-27(40-2)30(26)41-13-12-36-11-9-28-23(10-14-42-28)29(36)20-3-6-22(32)7-4-20/h3-8,10,14-18,29,37H,9,11-13H2,1-2H3,(H,35,38)/b34-18+.
What are the key properties of 3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethoxy]-3,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide?
3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethoxy]-3,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 626.56 g/mol, XLogP of 6.57, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethoxy]-3,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 87419201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).