5-[2-[[3-[4-amino-3-(1,3-benzothiazol-5-yl)thieno[3,2-c]pyridin-7-yl]-5-fluorobenzoyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C44H28FN5O7S2 — CID 164946798

IUPAC5-[2-[[3-[4-amino-3-(1,3-benzothiazol-5-yl)thieno[3,2-c]pyridin-7-yl]-5-fluorobenzoyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESNc1ncc(-c2cc(F)cc(C(=O)NCCNC(=O)c3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)c2)c2scc(-c3ccc4scnc4c3)c12
InChIInChI=1S/C44H28FN5O7S2/c45-25-12-23(32-18-49-41(46)39-33(19-58-40(32)39)21-2-8-37-34(15-21)50-20-59-37)11-24(13-25)43(54)48-10-9-47-42(53)22-1-5-28(31(14-22)44(55)56)38-29-6-3-26(51)16-35(29)57-36-17-27(52)4-7-30(36)38/h1-8,11-20,51H,9-10H2,(H2,46,49)(H,47,53)(H,48,54)(H,55,56)
InChIKeyKMJGNDZKLQHTMC-UHFFFAOYSA-N
MW821.87 g/mol
LogP8.40
Rot. Bonds9

About 5-[2-[[3-[4-amino-3-(1,3-benzothiazol-5-yl)thieno[3,2-c]pyridin-7-yl]-5-fluorobenzoyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[2-[[3-[4-amino-3-(1,3-benzothiazol-5-yl)thieno[3,2-c]pyridin-7-yl]-5-fluorobenzoyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 164946798) has the molecular formula C44H28FN5O7S2 and a molecular weight of 821.87 g/mol. Its IUPAC name is 5-[2-[[3-[4-amino-3-(1,3-benzothiazol-5-yl)thieno[3,2-c]pyridin-7-yl]-5-fluorobenzoyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[2-[[3-[4-amino-3-(1,3-benzothiazol-5-yl)thieno[3,2-c]pyridin-7-yl]-5-fluorobenzoyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID164946798
Molecular FormulaC44H28FN5O7S2
Molecular Weight821.87 g/mol
Exact Mass821.14
IUPAC Name5-[2-[[3-[4-amino-3-(1,3-benzothiazol-5-yl)thieno[3,2-c]pyridin-7-yl]-5-fluorobenzoyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESNc1ncc(-c2cc(F)cc(C(=O)NCCNC(=O)c3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)c2)c2scc(-c3ccc4scnc4c3)c12
InChIInChI=1S/C44H28FN5O7S2/c45-25-12-23(32-18-49-41(46)39-33(19-58-40(32)39)21-2-8-37-34(15-21)50-20-59-37)11-24(13-25)43(54)48-10-9-47-42(53)22-1-5-28(31(14-22)44(55)56)38-29-6-3-26(51)16-35(29)57-36-17-27(52)4-7-30(36)38/h1-8,11-20,51H,9-10H2,(H2,46,49)(H,47,53)(H,48,54)(H,55,56)
InChIKeyKMJGNDZKLQHTMC-UHFFFAOYSA-N
XLogP8.40
TPSA197.74 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.87
LogP ≤ 58.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[3-[4-amino-3-(1,3-benzothiazol-5-yl)thieno[3,2-c]pyridin-7-yl]-5-fluorobenzoyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[2-[[3-[4-amino-3-(1,3-benzothiazol-5-yl)thieno[3,2-c]pyridin-7-yl]-5-fluorobenzoyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 164946798) is 5-[2-[[3-[4-amino-3-(1,3-benzothiazol-5-yl)thieno[3,2-c]pyridin-7-yl]-5-fluorobenzoyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[2-[[3-[4-amino-3-(1,3-benzothiazol-5-yl)thieno[3,2-c]pyridin-7-yl]-5-fluorobenzoyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[2-[[3-[4-amino-3-(1,3-benzothiazol-5-yl)thieno[3,2-c]pyridin-7-yl]-5-fluorobenzoyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is Nc1ncc(-c2cc(F)cc(C(=O)NCCNC(=O)c3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)c2)c2scc(-c3ccc4scnc4c3)c12.
What is the InChIKey of 5-[2-[[3-[4-amino-3-(1,3-benzothiazol-5-yl)thieno[3,2-c]pyridin-7-yl]-5-fluorobenzoyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is KMJGNDZKLQHTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28FN5O7S2/c45-25-12-23(32-18-49-41(46)39-33(19-58-40(32)39)21-2-8-37-34(15-21)50-20-59-37)11-24(13-25)43(54)48-10-9-47-42(53)22-1-5-28(31(14-22)44(55)56)38-29-6-3-26(51)16-35(29)57-36-17-27(52)4-7-30(36)38/h1-8,11-20,51H,9-10H2,(H2,46,49)(H,47,53)(H,48,54)(H,55,56).
What are the key properties of 5-[2-[[3-[4-amino-3-(1,3-benzothiazol-5-yl)thieno[3,2-c]pyridin-7-yl]-5-fluorobenzoyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[2-[[3-[4-amino-3-(1,3-benzothiazol-5-yl)thieno[3,2-c]pyridin-7-yl]-5-fluorobenzoyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 821.87 g/mol, XLogP of 8.40, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[3-[4-amino-3-(1,3-benzothiazol-5-yl)thieno[3,2-c]pyridin-7-yl]-5-fluorobenzoyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 164946798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).