ethyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]propanoate

C17H16ClNO5S2 — CID 23602745

IUPACethyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2
InChIInChI=1S/C17H16ClNO5S2/c1-3-24-17(21)9(2)19-16(20)13-6-10-8-26(22,23)14-7-11(18)4-5-12(14)15(10)25-13/h4-7,9H,3,8H2,1-2H3,(H,19,20)
InChIKeyUBDYOMAEDQRPBM-UHFFFAOYSA-N
MW413.90 g/mol
LogP3.04
Rot. Bonds4

About ethyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]propanoate

ethyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]propanoate (PubChem CID 23602745) has the molecular formula C17H16ClNO5S2 and a molecular weight of 413.90 g/mol. Its IUPAC name is ethyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]propanoate
PubChem CID23602745
Molecular FormulaC17H16ClNO5S2
Molecular Weight413.90 g/mol
Exact Mass413.02
IUPAC Nameethyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2
InChIInChI=1S/C17H16ClNO5S2/c1-3-24-17(21)9(2)19-16(20)13-6-10-8-26(22,23)14-7-11(18)4-5-12(14)15(10)25-13/h4-7,9H,3,8H2,1-2H3,(H,19,20)
InChIKeyUBDYOMAEDQRPBM-UHFFFAOYSA-N
XLogP3.04
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]propanoate?
The IUPAC name of ethyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]propanoate (CID 23602745) is ethyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]propanoate?
The canonical SMILES for ethyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]propanoate is CCOC(=O)C(C)NC(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2.
What is the InChIKey of ethyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]propanoate?
The InChIKey is UBDYOMAEDQRPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO5S2/c1-3-24-17(21)9(2)19-16(20)13-6-10-8-26(22,23)14-7-11(18)4-5-12(14)15(10)25-13/h4-7,9H,3,8H2,1-2H3,(H,19,20).
What are the key properties of ethyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]propanoate?
ethyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]propanoate has a molecular weight of 413.90 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]propanoate is sourced from PubChem (CID 23602745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).