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

C23H21Cl2N3O5S2 — CID 155058628

IUPACN-[3-[[2-(2,6-dichloro-3,5-dimethoxybenzoyl)thieno[2,3-c]pyridin-5-yl]amino]oxan-4-yl]-2-sulfanylideneacetamide
SMILESCOc1cc(OC)c(Cl)c(C(=O)c2cc3cc(NC4COCCC4NC(=O)C=S)ncc3s2)c1Cl
InChIInChI=1S/C23H21Cl2N3O5S2/c1-31-14-7-15(32-2)22(25)20(21(14)24)23(30)16-5-11-6-18(26-8-17(11)35-16)27-13-9-33-4-3-12(13)28-19(29)10-34/h5-8,10,12-13H,3-4,9H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyUWTLDYRCCYIIIZ-UHFFFAOYSA-N
MW554.48 g/mol
LogP4.54
Rot. Bonds8

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

N-[3-[[2-(2,6-dichloro-3,5-dimethoxybenzoyl)thieno[2,3-c]pyridin-5-yl]amino]oxan-4-yl]-2-sulfanylideneacetamide (PubChem CID 155058628) has the molecular formula C23H21Cl2N3O5S2 and a molecular weight of 554.48 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]-2-sulfanylideneacetamide.

Molecular Properties

Compound NameN-[3-[[2-(2,6-dichloro-3,5-dimethoxybenzoyl)thieno[2,3-c]pyridin-5-yl]amino]oxan-4-yl]-2-sulfanylideneacetamide
PubChem CID155058628
Molecular FormulaC23H21Cl2N3O5S2
Molecular Weight554.48 g/mol
Exact Mass553.03
IUPAC NameN-[3-[[2-(2,6-dichloro-3,5-dimethoxybenzoyl)thieno[2,3-c]pyridin-5-yl]amino]oxan-4-yl]-2-sulfanylideneacetamide
SMILESCOc1cc(OC)c(Cl)c(C(=O)c2cc3cc(NC4COCCC4NC(=O)C=S)ncc3s2)c1Cl
InChIInChI=1S/C23H21Cl2N3O5S2/c1-31-14-7-15(32-2)22(25)20(21(14)24)23(30)16-5-11-6-18(26-8-17(11)35-16)27-13-9-33-4-3-12(13)28-19(29)10-34/h5-8,10,12-13H,3-4,9H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyUWTLDYRCCYIIIZ-UHFFFAOYSA-N
XLogP4.54
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.48
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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]prop-2-enamide
CID 155058234
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-[(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-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-1,6-naphthyridin-7-yl]amino]oxan-4-yl]acetamide
CID 123735229
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-[[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-[(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
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

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]-2-sulfanylideneacetamide?
The IUPAC name of N-[3-[[2-(2,6-dichloro-3,5-dimethoxybenzoyl)thieno[2,3-c]pyridin-5-yl]amino]oxan-4-yl]-2-sulfanylideneacetamide (CID 155058628) is N-[3-[[2-(2,6-dichloro-3,5-dimethoxybenzoyl)thieno[2,3-c]pyridin-5-yl]amino]oxan-4-yl]-2-sulfanylideneacetamide.
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]-2-sulfanylideneacetamide?
The canonical SMILES for N-[3-[[2-(2,6-dichloro-3,5-dimethoxybenzoyl)thieno[2,3-c]pyridin-5-yl]amino]oxan-4-yl]-2-sulfanylideneacetamide is COc1cc(OC)c(Cl)c(C(=O)c2cc3cc(NC4COCCC4NC(=O)C=S)ncc3s2)c1Cl.
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]-2-sulfanylideneacetamide?
The InChIKey is UWTLDYRCCYIIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O5S2/c1-31-14-7-15(32-2)22(25)20(21(14)24)23(30)16-5-11-6-18(26-8-17(11)35-16)27-13-9-33-4-3-12(13)28-19(29)10-34/h5-8,10,12-13H,3-4,9H2,1-2H3,(H,26,27)(H,28,29).
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]-2-sulfanylideneacetamide?
N-[3-[[2-(2,6-dichloro-3,5-dimethoxybenzoyl)thieno[2,3-c]pyridin-5-yl]amino]oxan-4-yl]-2-sulfanylideneacetamide has a molecular weight of 554.48 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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]-2-sulfanylideneacetamide is sourced from PubChem (CID 155058628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).