4-(2,4-dichlorophenoxy)-N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)butanamide

C19H17Cl2N3O3S2 — CID 17379235

IUPAC4-(2,4-dichlorophenoxy)-N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)butanamide
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)Nn1c(=S)[nH]c2sc3c(c2c1=O)CCC3
InChIInChI=1S/C19H17Cl2N3O3S2/c20-10-6-7-13(12(21)9-10)27-8-2-5-15(25)23-24-18(26)16-11-3-1-4-14(11)29-17(16)22-19(24)28/h6-7,9H,1-5,8H2,(H,22,28)(H,23,25)
InChIKeyYBLLHGKNTKWLOG-UHFFFAOYSA-N
MW470.40 g/mol
LogP4.85
Rot. Bonds6

About 4-(2,4-dichlorophenoxy)-N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)butanamide

4-(2,4-dichlorophenoxy)-N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)butanamide (PubChem CID 17379235) has the molecular formula C19H17Cl2N3O3S2 and a molecular weight of 470.40 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)butanamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)butanamide
PubChem CID17379235
Molecular FormulaC19H17Cl2N3O3S2
Molecular Weight470.40 g/mol
Exact Mass469.01
IUPAC Name4-(2,4-dichlorophenoxy)-N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)butanamide
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)Nn1c(=S)[nH]c2sc3c(c2c1=O)CCC3
InChIInChI=1S/C19H17Cl2N3O3S2/c20-10-6-7-13(12(21)9-10)27-8-2-5-15(25)23-24-18(26)16-11-3-1-4-14(11)29-17(16)22-19(24)28/h6-7,9H,1-5,8H2,(H,22,28)(H,23,25)
InChIKeyYBLLHGKNTKWLOG-UHFFFAOYSA-N
XLogP4.85
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(2,4-dichlorophenoxy)-N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)butanamide with MolForge

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Related Compounds

N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)hexanamide
CID 4632861
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide
CID 4148471
5-methyl-N-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)thiophene-3-carboxamide
CID 4514009
propyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4146940
3-(3,4-dichlorobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17334033
1-N',5-N'-bis[4-(2,4-dichlorophenoxy)butanoyl]pentanedihydrazide
CID 3689924
4-(2,4-dichlorophenoxy)-N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]butyl]butanamide
CID 2841733
3-(2-chloro-5-iodobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17334035
2-sulfanylidene-3-(3,4,5-triethoxybenzoyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17334013
methyl 2-[[2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17302636
4-(2,4-dichlorophenoxy)-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)butanamide
CID 31245890
4-(2,4-dichlorophenoxy)-N-[(5-ethylthiophen-2-yl)methylideneamino]butanamide
CID 3632931

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)butanamide?
The IUPAC name of 4-(2,4-dichlorophenoxy)-N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)butanamide (CID 17379235) is 4-(2,4-dichlorophenoxy)-N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)butanamide.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)butanamide?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)butanamide is O=C(CCCOc1ccc(Cl)cc1Cl)Nn1c(=S)[nH]c2sc3c(c2c1=O)CCC3.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)butanamide?
The InChIKey is YBLLHGKNTKWLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O3S2/c20-10-6-7-13(12(21)9-10)27-8-2-5-15(25)23-24-18(26)16-11-3-1-4-14(11)29-17(16)22-19(24)28/h6-7,9H,1-5,8H2,(H,22,28)(H,23,25).
What are the key properties of 4-(2,4-dichlorophenoxy)-N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)butanamide?
4-(2,4-dichlorophenoxy)-N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)butanamide has a molecular weight of 470.40 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)-N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)butanamide is sourced from PubChem (CID 17379235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).