7,9-difluoro-4H-thieno[3,2-c]chromene-2-carboxamide;7,9-difluoro-4H-thieno[3,2-c]chromene-2-carboxylic acid

C24H13F4NO5S2 — CID 157466643

IUPAC7,9-difluoro-4H-thieno[3,2-c]chromene-2-carboxamide;7,9-difluoro-4H-thieno[3,2-c]chromene-2-carboxylic acid
SMILESNC(=O)c1cc2c(s1)-c1c(F)cc(F)cc1OC2.O=C(O)c1cc2c(s1)-c1c(F)cc(F)cc1OC2
InChIInChI=1S/C12H7F2NO2S.C12H6F2O3S/c2*13-6-2-7(14)10-8(3-6)17-4-5-1-9(12(15)16)18-11(5)10/h1-3H,4H2,(H2,15,16);1-3H,4H2,(H,15,16)
InChIKeyBUODPDHNXZMMEN-UHFFFAOYSA-N
MW535.50 g/mol
LogP5.97
Rot. Bonds2

About 7,9-difluoro-4H-thieno[3,2-c]chromene-2-carboxamide;7,9-difluoro-4H-thieno[3,2-c]chromene-2-carboxylic acid

7,9-difluoro-4H-thieno[3,2-c]chromene-2-carboxamide;7,9-difluoro-4H-thieno[3,2-c]chromene-2-carboxylic acid (PubChem CID 157466643) has the molecular formula C24H13F4NO5S2 and a molecular weight of 535.50 g/mol. Its IUPAC name is 7,9-difluoro-4H-thieno[3,2-c]chromene-2-carboxamide;7,9-difluoro-4H-thieno[3,2-c]chromene-2-carboxylic acid.

Molecular Properties

Compound Name7,9-difluoro-4H-thieno[3,2-c]chromene-2-carboxamide;7,9-difluoro-4H-thieno[3,2-c]chromene-2-carboxylic acid
PubChem CID157466643
Molecular FormulaC24H13F4NO5S2
Molecular Weight535.50 g/mol
Exact Mass535.02
IUPAC Name7,9-difluoro-4H-thieno[3,2-c]chromene-2-carboxamide;7,9-difluoro-4H-thieno[3,2-c]chromene-2-carboxylic acid
SMILESNC(=O)c1cc2c(s1)-c1c(F)cc(F)cc1OC2.O=C(O)c1cc2c(s1)-c1c(F)cc(F)cc1OC2
InChIInChI=1S/C12H7F2NO2S.C12H6F2O3S/c2*13-6-2-7(14)10-8(3-6)17-4-5-1-9(12(15)16)18-11(5)10/h1-3H,4H2,(H2,15,16);1-3H,4H2,(H,15,16)
InChIKeyBUODPDHNXZMMEN-UHFFFAOYSA-N
XLogP5.97
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.50
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7,9-difluoro-4H-thieno[3,2-c]chromene-2-carboxamide;7,9-difluoro-4H-thieno[3,2-c]chromene-2-carboxylic acid?
The IUPAC name of 7,9-difluoro-4H-thieno[3,2-c]chromene-2-carboxamide;7,9-difluoro-4H-thieno[3,2-c]chromene-2-carboxylic acid (CID 157466643) is 7,9-difluoro-4H-thieno[3,2-c]chromene-2-carboxamide;7,9-difluoro-4H-thieno[3,2-c]chromene-2-carboxylic acid.
What is the SMILES notation for 7,9-difluoro-4H-thieno[3,2-c]chromene-2-carboxamide;7,9-difluoro-4H-thieno[3,2-c]chromene-2-carboxylic acid?
The canonical SMILES for 7,9-difluoro-4H-thieno[3,2-c]chromene-2-carboxamide;7,9-difluoro-4H-thieno[3,2-c]chromene-2-carboxylic acid is NC(=O)c1cc2c(s1)-c1c(F)cc(F)cc1OC2.O=C(O)c1cc2c(s1)-c1c(F)cc(F)cc1OC2.
What is the InChIKey of 7,9-difluoro-4H-thieno[3,2-c]chromene-2-carboxamide;7,9-difluoro-4H-thieno[3,2-c]chromene-2-carboxylic acid?
The InChIKey is BUODPDHNXZMMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F2NO2S.C12H6F2O3S/c2*13-6-2-7(14)10-8(3-6)17-4-5-1-9(12(15)16)18-11(5)10/h1-3H,4H2,(H2,15,16);1-3H,4H2,(H,15,16).
What are the key properties of 7,9-difluoro-4H-thieno[3,2-c]chromene-2-carboxamide;7,9-difluoro-4H-thieno[3,2-c]chromene-2-carboxylic acid?
7,9-difluoro-4H-thieno[3,2-c]chromene-2-carboxamide;7,9-difluoro-4H-thieno[3,2-c]chromene-2-carboxylic acid has a molecular weight of 535.50 g/mol, XLogP of 5.97, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-difluoro-4H-thieno[3,2-c]chromene-2-carboxamide;7,9-difluoro-4H-thieno[3,2-c]chromene-2-carboxylic acid is sourced from PubChem (CID 157466643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).