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

C21H20N4O7P2S — CID 135262452

IUPAC[[[2-[3-[(4-methylbenzoyl)amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid
SMILESCc1ccc(C(=O)Nc2cccc(-c3nc(NC(P(=O)(O)O)P(=O)(O)O)c4ccsc4n3)c2)cc1
InChIInChI=1S/C21H20N4O7P2S/c1-12-5-7-13(8-6-12)19(26)22-15-4-2-3-14(11-15)17-23-18(16-9-10-35-20(16)24-17)25-21(33(27,28)29)34(30,31)32/h2-11,21H,1H3,(H,22,26)(H,23,24,25)(H2,27,28,29)(H2,30,31,32)
InChIKeyHPDANLKDLANWSG-UHFFFAOYSA-N
MW534.43 g/mol
LogP3.97
Rot. Bonds7

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

[[[2-[3-[(4-methylbenzoyl)amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid (PubChem CID 135262452) has the molecular formula C21H20N4O7P2S and a molecular weight of 534.43 g/mol. Its IUPAC name is [[[2-[3-[(4-methylbenzoyl)amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[[2-[3-[(4-methylbenzoyl)amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid
PubChem CID135262452
Molecular FormulaC21H20N4O7P2S
Molecular Weight534.43 g/mol
Exact Mass534.05
IUPAC Name[[[2-[3-[(4-methylbenzoyl)amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid
SMILESCc1ccc(C(=O)Nc2cccc(-c3nc(NC(P(=O)(O)O)P(=O)(O)O)c4ccsc4n3)c2)cc1
InChIInChI=1S/C21H20N4O7P2S/c1-12-5-7-13(8-6-12)19(26)22-15-4-2-3-14(11-15)17-23-18(16-9-10-35-20(16)24-17)25-21(33(27,28)29)34(30,31)32/h2-11,21H,1H3,(H,22,26)(H,23,24,25)(H2,27,28,29)(H2,30,31,32)
InChIKeyHPDANLKDLANWSG-UHFFFAOYSA-N
XLogP3.97
TPSA181.97 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.43
LogP ≤ 53.97
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-[(4-methylbenzoyl)amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[[2-[3-[(4-methylbenzoyl)amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid (CID 135262452) is [[[2-[3-[(4-methylbenzoyl)amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[[2-[3-[(4-methylbenzoyl)amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[[2-[3-[(4-methylbenzoyl)amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid is Cc1ccc(C(=O)Nc2cccc(-c3nc(NC(P(=O)(O)O)P(=O)(O)O)c4ccsc4n3)c2)cc1.
What is the InChIKey of [[[2-[3-[(4-methylbenzoyl)amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid?
The InChIKey is HPDANLKDLANWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O7P2S/c1-12-5-7-13(8-6-12)19(26)22-15-4-2-3-14(11-15)17-23-18(16-9-10-35-20(16)24-17)25-21(33(27,28)29)34(30,31)32/h2-11,21H,1H3,(H,22,26)(H,23,24,25)(H2,27,28,29)(H2,30,31,32).
What are the key properties of [[[2-[3-[(4-methylbenzoyl)amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid?
[[[2-[3-[(4-methylbenzoyl)amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid has a molecular weight of 534.43 g/mol, XLogP of 3.97, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[[2-[3-[(4-methylbenzoyl)amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 135262452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).