2-(4-chlorophenyl)-5-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one

C23H21ClN2O4S — CID 45280490

IUPAC2-(4-chlorophenyl)-5-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCOc1cc(N2Cc3cc(-c4ccc(Cl)cc4)sc3C2=O)ccc1N1C[C@@H](O)[C@H](O)C1
InChIInChI=1S/C23H21ClN2O4S/c1-30-20-9-16(6-7-17(20)25-11-18(27)19(28)12-25)26-10-14-8-21(31-22(14)23(26)29)13-2-4-15(24)5-3-13/h2-9,18-19,27-28H,10-12H2,1H3/t18-,19-/m1/s1
InChIKeyJJSDHJXQUXTTIO-RTBURBONSA-N
MW456.95 g/mol
LogP3.78
Rot. Bonds4

About 2-(4-chlorophenyl)-5-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one

2-(4-chlorophenyl)-5-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one (PubChem CID 45280490) has the molecular formula C23H21ClN2O4S and a molecular weight of 456.95 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
PubChem CID45280490
Molecular FormulaC23H21ClN2O4S
Molecular Weight456.95 g/mol
Exact Mass456.09
IUPAC Name2-(4-chlorophenyl)-5-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCOc1cc(N2Cc3cc(-c4ccc(Cl)cc4)sc3C2=O)ccc1N1C[C@@H](O)[C@H](O)C1
InChIInChI=1S/C23H21ClN2O4S/c1-30-20-9-16(6-7-17(20)25-11-18(27)19(28)12-25)26-10-14-8-21(31-22(14)23(26)29)13-2-4-15(24)5-3-13/h2-9,18-19,27-28H,10-12H2,1H3/t18-,19-/m1/s1
InChIKeyJJSDHJXQUXTTIO-RTBURBONSA-N
XLogP3.78
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The IUPAC name of 2-(4-chlorophenyl)-5-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one (CID 45280490) is 2-(4-chlorophenyl)-5-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one is COc1cc(N2Cc3cc(-c4ccc(Cl)cc4)sc3C2=O)ccc1N1C[C@@H](O)[C@H](O)C1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The InChIKey is JJSDHJXQUXTTIO-RTBURBONSA-N. The full InChI is InChI=1S/C23H21ClN2O4S/c1-30-20-9-16(6-7-17(20)25-11-18(27)19(28)12-25)26-10-14-8-21(31-22(14)23(26)29)13-2-4-15(24)5-3-13/h2-9,18-19,27-28H,10-12H2,1H3/t18-,19-/m1/s1.
What are the key properties of 2-(4-chlorophenyl)-5-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
2-(4-chlorophenyl)-5-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one has a molecular weight of 456.95 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one is sourced from PubChem (CID 45280490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).