1-(6,7-dichloro-4H-thieno[3,2-c]chromene-2-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid

C23H16Cl2FNO4S — CID 137370077

IUPAC1-(6,7-dichloro-4H-thieno[3,2-c]chromene-2-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2cc3c(s2)-c2ccc(Cl)c(Cl)c2OC3)CC1c1ccccc1F
InChIInChI=1S/C23H16Cl2FNO4S/c24-16-6-5-13-20(19(16)25)31-10-11-7-18(32-21(11)13)22(28)27-8-14(15(9-27)23(29)30)12-3-1-2-4-17(12)26/h1-7,14-15H,8-10H2,(H,29,30)
InChIKeyXEVVESVNWWXCMM-UHFFFAOYSA-N
MW492.36 g/mol
LogP5.69
Rot. Bonds3

About 1-(6,7-dichloro-4H-thieno[3,2-c]chromene-2-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid

1-(6,7-dichloro-4H-thieno[3,2-c]chromene-2-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 137370077) has the molecular formula C23H16Cl2FNO4S and a molecular weight of 492.36 g/mol. Its IUPAC name is 1-(6,7-dichloro-4H-thieno[3,2-c]chromene-2-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(6,7-dichloro-4H-thieno[3,2-c]chromene-2-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID137370077
Molecular FormulaC23H16Cl2FNO4S
Molecular Weight492.36 g/mol
Exact Mass491.02
IUPAC Name1-(6,7-dichloro-4H-thieno[3,2-c]chromene-2-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2cc3c(s2)-c2ccc(Cl)c(Cl)c2OC3)CC1c1ccccc1F
InChIInChI=1S/C23H16Cl2FNO4S/c24-16-6-5-13-20(19(16)25)31-10-11-7-18(32-21(11)13)22(28)27-8-14(15(9-27)23(29)30)12-3-1-2-4-17(12)26/h1-7,14-15H,8-10H2,(H,29,30)
InChIKeyXEVVESVNWWXCMM-UHFFFAOYSA-N
XLogP5.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.36
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dichloro-4H-thieno[3,2-c]chromene-2-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(6,7-dichloro-4H-thieno[3,2-c]chromene-2-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 137370077) is 1-(6,7-dichloro-4H-thieno[3,2-c]chromene-2-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(6,7-dichloro-4H-thieno[3,2-c]chromene-2-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(6,7-dichloro-4H-thieno[3,2-c]chromene-2-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CN(C(=O)c2cc3c(s2)-c2ccc(Cl)c(Cl)c2OC3)CC1c1ccccc1F.
What is the InChIKey of 1-(6,7-dichloro-4H-thieno[3,2-c]chromene-2-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XEVVESVNWWXCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2FNO4S/c24-16-6-5-13-20(19(16)25)31-10-11-7-18(32-21(11)13)22(28)27-8-14(15(9-27)23(29)30)12-3-1-2-4-17(12)26/h1-7,14-15H,8-10H2,(H,29,30).
What are the key properties of 1-(6,7-dichloro-4H-thieno[3,2-c]chromene-2-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid?
1-(6,7-dichloro-4H-thieno[3,2-c]chromene-2-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 492.36 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dichloro-4H-thieno[3,2-c]chromene-2-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 137370077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).