N-[3-[[2-(2,6-dichloro-3,5-dimethoxybenzoyl)thieno[2,3-c]pyridin-5-yl]amino]oxan-4-yl]prop-2-enamide

C24H23Cl2N3O5S — CID 155058234

IUPACN-[3-[[2-(2,6-dichloro-3,5-dimethoxybenzoyl)thieno[2,3-c]pyridin-5-yl]amino]oxan-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCOCC1Nc1cc2cc(C(=O)c3c(Cl)c(OC)cc(OC)c3Cl)sc2cn1
InChIInChI=1S/C24H23Cl2N3O5S/c1-4-20(30)29-13-5-6-34-11-14(13)28-19-8-12-7-17(35-18(12)10-27-19)24(31)21-22(25)15(32-2)9-16(33-3)23(21)26/h4,7-10,13-14H,1,5-6,11H2,2-3H3,(H,27,28)(H,29,30)
InChIKeyTZDMTDFWGKHDEY-UHFFFAOYSA-N
MW536.44 g/mol
LogP4.72
Rot. Bonds8

About N-[3-[[2-(2,6-dichloro-3,5-dimethoxybenzoyl)thieno[2,3-c]pyridin-5-yl]amino]oxan-4-yl]prop-2-enamide

N-[3-[[2-(2,6-dichloro-3,5-dimethoxybenzoyl)thieno[2,3-c]pyridin-5-yl]amino]oxan-4-yl]prop-2-enamide (PubChem CID 155058234) has the molecular formula C24H23Cl2N3O5S and a molecular weight of 536.44 g/mol. Its IUPAC name is N-[3-[[2-(2,6-dichloro-3,5-dimethoxybenzoyl)thieno[2,3-c]pyridin-5-yl]amino]oxan-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-(2,6-dichloro-3,5-dimethoxybenzoyl)thieno[2,3-c]pyridin-5-yl]amino]oxan-4-yl]prop-2-enamide
PubChem CID155058234
Molecular FormulaC24H23Cl2N3O5S
Molecular Weight536.44 g/mol
Exact Mass535.07
IUPAC NameN-[3-[[2-(2,6-dichloro-3,5-dimethoxybenzoyl)thieno[2,3-c]pyridin-5-yl]amino]oxan-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCOCC1Nc1cc2cc(C(=O)c3c(Cl)c(OC)cc(OC)c3Cl)sc2cn1
InChIInChI=1S/C24H23Cl2N3O5S/c1-4-20(30)29-13-5-6-34-11-14(13)28-19-8-12-7-17(35-18(12)10-27-19)24(31)21-22(25)15(32-2)9-16(33-3)23(21)26/h4,7-10,13-14H,1,5-6,11H2,2-3H3,(H,27,28)(H,29,30)
InChIKeyTZDMTDFWGKHDEY-UHFFFAOYSA-N
XLogP4.72
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.44
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[2-(2,6-dichloro-3,5-dimethoxybenzoyl)thieno[2,3-c]pyridin-5-yl]amino]oxan-4-yl]-2-sulfanylideneacetamide
CID 155058628
N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[2,3-b]pyridin-6-yl]amino]oxan-4-yl]prop-2-enamide
CID 155058251
N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-hydroxyethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide
CID 139385290
N-[3-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]amino]oxan-4-yl]prop-2-enamide
CID 155058290
N-[4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-3-ylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide
CID 163908344
N-[3-[[8-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide
CID 123326292
N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3-methoxypyrrolidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide
CID 135180552
N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide
CID 135180214
N-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[4-(prop-2-enoylamino)oxolan-3-yl]amino]thieno[3,2-d]pyrimidine-6-carboxamide
CID 155058630
N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-oxo-6H-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide
CID 135180050
N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methyl-5-oxo-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide
CID 139385460
N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(1-methylpyrazol-4-yl)methylamino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide
CID 139385128

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(2,6-dichloro-3,5-dimethoxybenzoyl)thieno[2,3-c]pyridin-5-yl]amino]oxan-4-yl]prop-2-enamide?
The IUPAC name of N-[3-[[2-(2,6-dichloro-3,5-dimethoxybenzoyl)thieno[2,3-c]pyridin-5-yl]amino]oxan-4-yl]prop-2-enamide (CID 155058234) is N-[3-[[2-(2,6-dichloro-3,5-dimethoxybenzoyl)thieno[2,3-c]pyridin-5-yl]amino]oxan-4-yl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-(2,6-dichloro-3,5-dimethoxybenzoyl)thieno[2,3-c]pyridin-5-yl]amino]oxan-4-yl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-(2,6-dichloro-3,5-dimethoxybenzoyl)thieno[2,3-c]pyridin-5-yl]amino]oxan-4-yl]prop-2-enamide is C=CC(=O)NC1CCOCC1Nc1cc2cc(C(=O)c3c(Cl)c(OC)cc(OC)c3Cl)sc2cn1.
What is the InChIKey of N-[3-[[2-(2,6-dichloro-3,5-dimethoxybenzoyl)thieno[2,3-c]pyridin-5-yl]amino]oxan-4-yl]prop-2-enamide?
The InChIKey is TZDMTDFWGKHDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O5S/c1-4-20(30)29-13-5-6-34-11-14(13)28-19-8-12-7-17(35-18(12)10-27-19)24(31)21-22(25)15(32-2)9-16(33-3)23(21)26/h4,7-10,13-14H,1,5-6,11H2,2-3H3,(H,27,28)(H,29,30).
What are the key properties of N-[3-[[2-(2,6-dichloro-3,5-dimethoxybenzoyl)thieno[2,3-c]pyridin-5-yl]amino]oxan-4-yl]prop-2-enamide?
N-[3-[[2-(2,6-dichloro-3,5-dimethoxybenzoyl)thieno[2,3-c]pyridin-5-yl]amino]oxan-4-yl]prop-2-enamide has a molecular weight of 536.44 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(2,6-dichloro-3,5-dimethoxybenzoyl)thieno[2,3-c]pyridin-5-yl]amino]oxan-4-yl]prop-2-enamide is sourced from PubChem (CID 155058234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).