ethyl 3-[[(4Z)-4-(4-iminothieno[3,4-c]chromen-3-yl)iminothieno[3,4-c]chromen-3-yl]amino]-3-oxopropanoate

C27H19N3O5S2 — CID 135950965

IUPACethyl 3-[[(4Z)-4-(4-iminothieno[3,4-c]chromen-3-yl)iminothieno[3,4-c]chromen-3-yl]amino]-3-oxopropanoate
SMILES[H]/N=c1\oc2ccccc2c2csc(/N=c3\oc4ccccc4c4csc(NC(=O)CC(=O)OCC)c34)c12
InChIInChI=1S/C27H19N3O5S2/c1-2-33-21(32)11-20(31)29-27-23-17(13-37-27)15-8-4-6-10-19(15)35-25(23)30-26-22-16(12-36-26)14-7-3-5-9-18(14)34-24(22)28/h3-10,12-13,28H,2,11H2,1H3,(H,29,31)/b28-24-,30-25-
InChIKeyYKBOVAZVGSKLLX-PQXJWCPHSA-N
MW529.60 g/mol
LogP6.21
Rot. Bonds5

About ethyl 3-[[(4Z)-4-(4-iminothieno[3,4-c]chromen-3-yl)iminothieno[3,4-c]chromen-3-yl]amino]-3-oxopropanoate

ethyl 3-[[(4Z)-4-(4-iminothieno[3,4-c]chromen-3-yl)iminothieno[3,4-c]chromen-3-yl]amino]-3-oxopropanoate (PubChem CID 135950965) has the molecular formula C27H19N3O5S2 and a molecular weight of 529.60 g/mol. Its IUPAC name is ethyl 3-[[(4Z)-4-(4-iminothieno[3,4-c]chromen-3-yl)iminothieno[3,4-c]chromen-3-yl]amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[[(4Z)-4-(4-iminothieno[3,4-c]chromen-3-yl)iminothieno[3,4-c]chromen-3-yl]amino]-3-oxopropanoate
PubChem CID135950965
Molecular FormulaC27H19N3O5S2
Molecular Weight529.60 g/mol
Exact Mass529.08
IUPAC Nameethyl 3-[[(4Z)-4-(4-iminothieno[3,4-c]chromen-3-yl)iminothieno[3,4-c]chromen-3-yl]amino]-3-oxopropanoate
SMILES[H]/N=c1\oc2ccccc2c2csc(/N=c3\oc4ccccc4c4csc(NC(=O)CC(=O)OCC)c34)c12
InChIInChI=1S/C27H19N3O5S2/c1-2-33-21(32)11-20(31)29-27-23-17(13-37-27)15-8-4-6-10-19(15)35-25(23)30-26-22-16(12-36-26)14-7-3-5-9-18(14)34-24(22)28/h3-10,12-13,28H,2,11H2,1H3,(H,29,31)/b28-24-,30-25-
InChIKeyYKBOVAZVGSKLLX-PQXJWCPHSA-N
XLogP6.21
TPSA117.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(4Z)-4-(4-iminothieno[3,4-c]chromen-3-yl)iminothieno[3,4-c]chromen-3-yl]amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[[(4Z)-4-(4-iminothieno[3,4-c]chromen-3-yl)iminothieno[3,4-c]chromen-3-yl]amino]-3-oxopropanoate (CID 135950965) is ethyl 3-[[(4Z)-4-(4-iminothieno[3,4-c]chromen-3-yl)iminothieno[3,4-c]chromen-3-yl]amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[[(4Z)-4-(4-iminothieno[3,4-c]chromen-3-yl)iminothieno[3,4-c]chromen-3-yl]amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[[(4Z)-4-(4-iminothieno[3,4-c]chromen-3-yl)iminothieno[3,4-c]chromen-3-yl]amino]-3-oxopropanoate is [H]/N=c1\oc2ccccc2c2csc(/N=c3\oc4ccccc4c4csc(NC(=O)CC(=O)OCC)c34)c12.
What is the InChIKey of ethyl 3-[[(4Z)-4-(4-iminothieno[3,4-c]chromen-3-yl)iminothieno[3,4-c]chromen-3-yl]amino]-3-oxopropanoate?
The InChIKey is YKBOVAZVGSKLLX-PQXJWCPHSA-N. The full InChI is InChI=1S/C27H19N3O5S2/c1-2-33-21(32)11-20(31)29-27-23-17(13-37-27)15-8-4-6-10-19(15)35-25(23)30-26-22-16(12-36-26)14-7-3-5-9-18(14)34-24(22)28/h3-10,12-13,28H,2,11H2,1H3,(H,29,31)/b28-24-,30-25-.
What are the key properties of ethyl 3-[[(4Z)-4-(4-iminothieno[3,4-c]chromen-3-yl)iminothieno[3,4-c]chromen-3-yl]amino]-3-oxopropanoate?
ethyl 3-[[(4Z)-4-(4-iminothieno[3,4-c]chromen-3-yl)iminothieno[3,4-c]chromen-3-yl]amino]-3-oxopropanoate has a molecular weight of 529.60 g/mol, XLogP of 6.21, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(4Z)-4-(4-iminothieno[3,4-c]chromen-3-yl)iminothieno[3,4-c]chromen-3-yl]amino]-3-oxopropanoate is sourced from PubChem (CID 135950965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).