4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]benzoic acid

C21H15ClN4O5S — CID 23289718

IUPAC4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]benzoic acid
SMILESCOc1ccc(CNc2nc(-c3ccc(C(=O)O)cc3)nc3sc([N+](=O)[O-])cc23)cc1Cl
InChIInChI=1S/C21H15ClN4O5S/c1-31-16-7-2-11(8-15(16)22)10-23-19-14-9-17(26(29)30)32-20(14)25-18(24-19)12-3-5-13(6-4-12)21(27)28/h2-9H,10H2,1H3,(H,27,28)(H,23,24,25)
InChIKeyPPNWGMHJLXLMAH-UHFFFAOYSA-N
MW470.89 g/mol
LogP5.24
Rot. Bonds7

About 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]benzoic acid

4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]benzoic acid (PubChem CID 23289718) has the molecular formula C21H15ClN4O5S and a molecular weight of 470.89 g/mol. Its IUPAC name is 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]benzoic acid
PubChem CID23289718
Molecular FormulaC21H15ClN4O5S
Molecular Weight470.89 g/mol
Exact Mass470.05
IUPAC Name4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]benzoic acid
SMILESCOc1ccc(CNc2nc(-c3ccc(C(=O)O)cc3)nc3sc([N+](=O)[O-])cc23)cc1Cl
InChIInChI=1S/C21H15ClN4O5S/c1-31-16-7-2-11(8-15(16)22)10-23-19-14-9-17(26(29)30)32-20(14)25-18(24-19)12-3-5-13(6-4-12)21(27)28/h2-9H,10H2,1H3,(H,27,28)(H,23,24,25)
InChIKeyPPNWGMHJLXLMAH-UHFFFAOYSA-N
XLogP5.24
TPSA127.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.89
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoic acid
CID 12971879
N-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrothieno[2,3-d]pyrimidin-4-amine
CID 142684119
2-[4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]acetic acid
CID 22675023
4-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]butanoic acid
CID 18378875
N-benzyl-2-chloro-6-nitrothieno[2,3-d]pyrimidin-4-amine
CID 18460015
ethyl 1-[4-[(3,4-dichlorophenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 23289723
2-chloro-6-nitro-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 18460536
6-chloro-2-[(3-chloro-4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid
CID 22025904
4-[5-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid
CID 23289596
N-[(4-fluorophenyl)methyl]-6-nitro-2-(1H-pyrazol-5-yl)thieno[2,3-d]pyrimidin-4-amine
CID 154490594
4-[4-[(3,4-dichlorophenyl)methylamino]-9H-pyrimido[4,5-b]indol-2-yl]benzoic acid
CID 69179274
[3-[(3-chloro-4-methoxyphenyl)methylamino]-5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-morpholin-4-ylmethanone
CID 10231018

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]benzoic acid?
The IUPAC name of 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]benzoic acid (CID 23289718) is 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]benzoic acid?
The canonical SMILES for 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]benzoic acid is COc1ccc(CNc2nc(-c3ccc(C(=O)O)cc3)nc3sc([N+](=O)[O-])cc23)cc1Cl.
What is the InChIKey of 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]benzoic acid?
The InChIKey is PPNWGMHJLXLMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O5S/c1-31-16-7-2-11(8-15(16)22)10-23-19-14-9-17(26(29)30)32-20(14)25-18(24-19)12-3-5-13(6-4-12)21(27)28/h2-9H,10H2,1H3,(H,27,28)(H,23,24,25).
What are the key properties of 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]benzoic acid?
4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]benzoic acid has a molecular weight of 470.89 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]benzoic acid is sourced from PubChem (CID 23289718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).