N-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)ethyl]-9H-xanthene-9-carboxamide

C22H17N3O3S — CID 91632361

IUPACN-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)ethyl]-9H-xanthene-9-carboxamide
SMILESO=C(NCCn1cnc2ccsc2c1=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C22H17N3O3S/c26-21(23-10-11-25-13-24-16-9-12-29-20(16)22(25)27)19-14-5-1-3-7-17(14)28-18-8-4-2-6-15(18)19/h1-9,12-13,19H,10-11H2,(H,23,26)
InChIKeyOPNFEIKWLVXLCP-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.51
Rot. Bonds4

About N-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)ethyl]-9H-xanthene-9-carboxamide

N-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)ethyl]-9H-xanthene-9-carboxamide (PubChem CID 91632361) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)ethyl]-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)ethyl]-9H-xanthene-9-carboxamide
PubChem CID91632361
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC NameN-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)ethyl]-9H-xanthene-9-carboxamide
SMILESO=C(NCCn1cnc2ccsc2c1=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C22H17N3O3S/c26-21(23-10-11-25-13-24-16-9-12-29-20(16)22(25)27)19-14-5-1-3-7-17(14)28-18-8-4-2-6-15(18)19/h1-9,12-13,19H,10-11H2,(H,23,26)
InChIKeyOPNFEIKWLVXLCP-UHFFFAOYSA-N
XLogP3.51
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)ethyl]-9H-xanthene-9-carboxamide?
The IUPAC name of N-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)ethyl]-9H-xanthene-9-carboxamide (CID 91632361) is N-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)ethyl]-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)ethyl]-9H-xanthene-9-carboxamide?
The canonical SMILES for N-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)ethyl]-9H-xanthene-9-carboxamide is O=C(NCCn1cnc2ccsc2c1=O)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of N-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)ethyl]-9H-xanthene-9-carboxamide?
The InChIKey is OPNFEIKWLVXLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S/c26-21(23-10-11-25-13-24-16-9-12-29-20(16)22(25)27)19-14-5-1-3-7-17(14)28-18-8-4-2-6-15(18)19/h1-9,12-13,19H,10-11H2,(H,23,26).
What are the key properties of N-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)ethyl]-9H-xanthene-9-carboxamide?
N-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)ethyl]-9H-xanthene-9-carboxamide has a molecular weight of 403.46 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)ethyl]-9H-xanthene-9-carboxamide is sourced from PubChem (CID 91632361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).