7-[3-[1-[2-[7-[3-(3-hydroxyphenyl)pyrrolidine-1-carbonyl]-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-4-pyridinyl]pyridin-1-ium-4-yl]pyrrolidine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one

C43H34N9O5S2+ — CID 170419416

IUPAC7-[3-[1-[2-[7-[3-(3-hydroxyphenyl)pyrrolidine-1-carbonyl]-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-4-pyridinyl]pyridin-1-ium-4-yl]pyrrolidine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=C(c1csc2c(=O)[nH]c(-c3ccccn3)nc12)N1CCC(c2cc[n+](-c3ccnc(-c4nc5c(C(=O)N6CCC(c7cccc(O)c7)C6)csc5c(=O)[nH]4)c3)cc2)C1
InChIInChI=1S/C43H33N9O5S2/c53-29-5-3-4-25(18-29)27-11-17-52(21-27)43(57)31-23-59-37-35(31)47-39(49-41(37)55)33-19-28(7-13-45-33)50-14-8-24(9-15-50)26-10-16-51(20-26)42(56)30-22-58-36-34(30)46-38(48-40(36)54)32-6-1-2-12-44-32/h1-9,12-15,18-19,22-23,26-27H,10-11,16-17,20-21H2,(H2-,46,47,48,49,53,54,55)/p+1
InChIKeyQDXOOXCKWHKTNG-UHFFFAOYSA-O
MW820.94 g/mol
LogP5.65
Rot. Bonds7

About 7-[3-[1-[2-[7-[3-(3-hydroxyphenyl)pyrrolidine-1-carbonyl]-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-4-pyridinyl]pyridin-1-ium-4-yl]pyrrolidine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one

7-[3-[1-[2-[7-[3-(3-hydroxyphenyl)pyrrolidine-1-carbonyl]-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-4-pyridinyl]pyridin-1-ium-4-yl]pyrrolidine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 170419416) has the molecular formula C43H34N9O5S2+ and a molecular weight of 820.94 g/mol. Its IUPAC name is 7-[3-[1-[2-[7-[3-(3-hydroxyphenyl)pyrrolidine-1-carbonyl]-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-4-pyridinyl]pyridin-1-ium-4-yl]pyrrolidine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[3-[1-[2-[7-[3-(3-hydroxyphenyl)pyrrolidine-1-carbonyl]-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-4-pyridinyl]pyridin-1-ium-4-yl]pyrrolidine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID170419416
Molecular FormulaC43H34N9O5S2+
Molecular Weight820.94 g/mol
Exact Mass820.21
IUPAC Name7-[3-[1-[2-[7-[3-(3-hydroxyphenyl)pyrrolidine-1-carbonyl]-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-4-pyridinyl]pyridin-1-ium-4-yl]pyrrolidine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=C(c1csc2c(=O)[nH]c(-c3ccccn3)nc12)N1CCC(c2cc[n+](-c3ccnc(-c4nc5c(C(=O)N6CCC(c7cccc(O)c7)C6)csc5c(=O)[nH]4)c3)cc2)C1
InChIInChI=1S/C43H33N9O5S2/c53-29-5-3-4-25(18-29)27-11-17-52(21-27)43(57)31-23-59-37-35(31)47-39(49-41(37)55)33-19-28(7-13-45-33)50-14-8-24(9-15-50)26-10-16-51(20-26)42(56)30-22-58-36-34(30)46-38(48-40(36)54)32-6-1-2-12-44-32/h1-9,12-15,18-19,22-23,26-27H,10-11,16-17,20-21H2,(H2-,46,47,48,49,53,54,55)/p+1
InChIKeyQDXOOXCKWHKTNG-UHFFFAOYSA-O
XLogP5.65
TPSA182.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.94
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7-[3-[1-[2-[7-[3-(3-hydroxyphenyl)pyrrolidine-1-carbonyl]-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-4-pyridinyl]pyridin-1-ium-4-yl]pyrrolidine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[1-[2-[7-[3-(3-hydroxyphenyl)pyrrolidine-1-carbonyl]-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-4-pyridinyl]pyridin-1-ium-4-yl]pyrrolidine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[3-[1-[2-[7-[3-(3-hydroxyphenyl)pyrrolidine-1-carbonyl]-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-4-pyridinyl]pyridin-1-ium-4-yl]pyrrolidine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (CID 170419416) is 7-[3-[1-[2-[7-[3-(3-hydroxyphenyl)pyrrolidine-1-carbonyl]-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-4-pyridinyl]pyridin-1-ium-4-yl]pyrrolidine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[3-[1-[2-[7-[3-(3-hydroxyphenyl)pyrrolidine-1-carbonyl]-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-4-pyridinyl]pyridin-1-ium-4-yl]pyrrolidine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[3-[1-[2-[7-[3-(3-hydroxyphenyl)pyrrolidine-1-carbonyl]-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-4-pyridinyl]pyridin-1-ium-4-yl]pyrrolidine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is O=C(c1csc2c(=O)[nH]c(-c3ccccn3)nc12)N1CCC(c2cc[n+](-c3ccnc(-c4nc5c(C(=O)N6CCC(c7cccc(O)c7)C6)csc5c(=O)[nH]4)c3)cc2)C1.
What is the InChIKey of 7-[3-[1-[2-[7-[3-(3-hydroxyphenyl)pyrrolidine-1-carbonyl]-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-4-pyridinyl]pyridin-1-ium-4-yl]pyrrolidine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is QDXOOXCKWHKTNG-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H33N9O5S2/c53-29-5-3-4-25(18-29)27-11-17-52(21-27)43(57)31-23-59-37-35(31)47-39(49-41(37)55)33-19-28(7-13-45-33)50-14-8-24(9-15-50)26-10-16-51(20-26)42(56)30-22-58-36-34(30)46-38(48-40(36)54)32-6-1-2-12-44-32/h1-9,12-15,18-19,22-23,26-27H,10-11,16-17,20-21H2,(H2-,46,47,48,49,53,54,55)/p+1.
What are the key properties of 7-[3-[1-[2-[7-[3-(3-hydroxyphenyl)pyrrolidine-1-carbonyl]-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-4-pyridinyl]pyridin-1-ium-4-yl]pyrrolidine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
7-[3-[1-[2-[7-[3-(3-hydroxyphenyl)pyrrolidine-1-carbonyl]-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-4-pyridinyl]pyridin-1-ium-4-yl]pyrrolidine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 820.94 g/mol, XLogP of 5.65, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[1-[2-[7-[3-(3-hydroxyphenyl)pyrrolidine-1-carbonyl]-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-4-pyridinyl]pyridin-1-ium-4-yl]pyrrolidine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 170419416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).