[[[2-[3-(phenylcarbamoyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid

C20H18N4O7P2S — CID 153290133

IUPAC[[[2-[3-(phenylcarbamoyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid
SMILESO=C(Nc1ccccc1)c1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3ccsc3n2)c1
InChIInChI=1S/C20H18N4O7P2S/c25-18(21-14-7-2-1-3-8-14)13-6-4-5-12(11-13)16-22-17(15-9-10-34-19(15)23-16)24-20(32(26,27)28)33(29,30)31/h1-11,20H,(H,21,25)(H,22,23,24)(H2,26,27,28)(H2,29,30,31)
InChIKeyDKBSGYPCHLEGLU-UHFFFAOYSA-N
MW520.40 g/mol
LogP3.66
Rot. Bonds7

About [[[2-[3-(phenylcarbamoyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid

[[[2-[3-(phenylcarbamoyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid (PubChem CID 153290133) has the molecular formula C20H18N4O7P2S and a molecular weight of 520.40 g/mol. Its IUPAC name is [[[2-[3-(phenylcarbamoyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[[2-[3-(phenylcarbamoyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid
PubChem CID153290133
Molecular FormulaC20H18N4O7P2S
Molecular Weight520.40 g/mol
Exact Mass520.04
IUPAC Name[[[2-[3-(phenylcarbamoyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid
SMILESO=C(Nc1ccccc1)c1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3ccsc3n2)c1
InChIInChI=1S/C20H18N4O7P2S/c25-18(21-14-7-2-1-3-8-14)13-6-4-5-12(11-13)16-22-17(15-9-10-34-19(15)23-16)24-20(32(26,27)28)33(29,30)31/h1-11,20H,(H,21,25)(H,22,23,24)(H2,26,27,28)(H2,29,30,31)
InChIKeyDKBSGYPCHLEGLU-UHFFFAOYSA-N
XLogP3.66
TPSA181.97 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.40
LogP ≤ 53.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[[2-[3-(phenylcarbamoyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[[2-[3-(phenylcarbamoyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid (CID 153290133) is [[[2-[3-(phenylcarbamoyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[[2-[3-(phenylcarbamoyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[[2-[3-(phenylcarbamoyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid is O=C(Nc1ccccc1)c1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3ccsc3n2)c1.
What is the InChIKey of [[[2-[3-(phenylcarbamoyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid?
The InChIKey is DKBSGYPCHLEGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O7P2S/c25-18(21-14-7-2-1-3-8-14)13-6-4-5-12(11-13)16-22-17(15-9-10-34-19(15)23-16)24-20(32(26,27)28)33(29,30)31/h1-11,20H,(H,21,25)(H,22,23,24)(H2,26,27,28)(H2,29,30,31).
What are the key properties of [[[2-[3-(phenylcarbamoyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid?
[[[2-[3-(phenylcarbamoyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid has a molecular weight of 520.40 g/mol, XLogP of 3.66, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[[2-[3-(phenylcarbamoyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 153290133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).