benzyl 4-phenyl-4H-thieno[3,2-c]chromene-2-carboxylate

C25H18O3S — CID 54516455

IUPACbenzyl 4-phenyl-4H-thieno[3,2-c]chromene-2-carboxylate
SMILESO=C(OCc1ccccc1)c1cc2c(s1)-c1ccccc1OC2c1ccccc1
InChIInChI=1S/C25H18O3S/c26-25(27-16-17-9-3-1-4-10-17)22-15-20-23(18-11-5-2-6-12-18)28-21-14-8-7-13-19(21)24(20)29-22/h1-15,23H,16H2
InChIKeyYMTMOCDVNCNQBC-UHFFFAOYSA-N
MW398.48 g/mol
LogP6.25
Rot. Bonds4

About benzyl 4-phenyl-4H-thieno[3,2-c]chromene-2-carboxylate

benzyl 4-phenyl-4H-thieno[3,2-c]chromene-2-carboxylate (PubChem CID 54516455) has the molecular formula C25H18O3S and a molecular weight of 398.48 g/mol. Its IUPAC name is benzyl 4-phenyl-4H-thieno[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-phenyl-4H-thieno[3,2-c]chromene-2-carboxylate
PubChem CID54516455
Molecular FormulaC25H18O3S
Molecular Weight398.48 g/mol
Exact Mass398.10
IUPAC Namebenzyl 4-phenyl-4H-thieno[3,2-c]chromene-2-carboxylate
SMILESO=C(OCc1ccccc1)c1cc2c(s1)-c1ccccc1OC2c1ccccc1
InChIInChI=1S/C25H18O3S/c26-25(27-16-17-9-3-1-4-10-17)22-15-20-23(18-11-5-2-6-12-18)28-21-14-8-7-13-19(21)24(20)29-22/h1-15,23H,16H2
InChIKeyYMTMOCDVNCNQBC-UHFFFAOYSA-N
XLogP6.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-phenyl-4H-thieno[3,2-c]chromene-2-carboxylate?
The IUPAC name of benzyl 4-phenyl-4H-thieno[3,2-c]chromene-2-carboxylate (CID 54516455) is benzyl 4-phenyl-4H-thieno[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for benzyl 4-phenyl-4H-thieno[3,2-c]chromene-2-carboxylate?
The canonical SMILES for benzyl 4-phenyl-4H-thieno[3,2-c]chromene-2-carboxylate is O=C(OCc1ccccc1)c1cc2c(s1)-c1ccccc1OC2c1ccccc1.
What is the InChIKey of benzyl 4-phenyl-4H-thieno[3,2-c]chromene-2-carboxylate?
The InChIKey is YMTMOCDVNCNQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18O3S/c26-25(27-16-17-9-3-1-4-10-17)22-15-20-23(18-11-5-2-6-12-18)28-21-14-8-7-13-19(21)24(20)29-22/h1-15,23H,16H2.
What are the key properties of benzyl 4-phenyl-4H-thieno[3,2-c]chromene-2-carboxylate?
benzyl 4-phenyl-4H-thieno[3,2-c]chromene-2-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-phenyl-4H-thieno[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 54516455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).