(2S)-1-[2-[4-[3-[4-(3,4-dihydro-2H-pyrrol-1-ium-1-ylmethyl)-3-methoxybenzoyl]-6-hydroxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid

C34H35N2O6S+ — CID 59964813

IUPAC(2S)-1-[2-[4-[3-[4-(3,4-dihydro-2H-pyrrol-1-ium-1-ylmethyl)-3-methoxybenzoyl]-6-hydroxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(=O)c2c(-c3ccc(OCCN4CCC[C@H]4C(=O)O)cc3)sc3cc(O)ccc23)ccc1C[N+]1=CCCC1
InChIInChI=1S/C34H34N2O6S/c1-41-29-19-23(6-7-24(29)21-35-14-2-3-15-35)32(38)31-27-13-10-25(37)20-30(27)43-33(31)22-8-11-26(12-9-22)42-18-17-36-16-4-5-28(36)34(39)40/h6-14,19-20,28H,2-5,15-18,21H2,1H3,(H-,37,39,40)/p+1/t28-/m0/s1
InChIKeyUTASUKGZSCHNFB-NDEPHWFRSA-O
MW599.73 g/mol
LogP5.82
Rot. Bonds11

About (2S)-1-[2-[4-[3-[4-(3,4-dihydro-2H-pyrrol-1-ium-1-ylmethyl)-3-methoxybenzoyl]-6-hydroxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[4-[3-[4-(3,4-dihydro-2H-pyrrol-1-ium-1-ylmethyl)-3-methoxybenzoyl]-6-hydroxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 59964813) has the molecular formula C34H35N2O6S+ and a molecular weight of 599.73 g/mol. Its IUPAC name is (2S)-1-[2-[4-[3-[4-(3,4-dihydro-2H-pyrrol-1-ium-1-ylmethyl)-3-methoxybenzoyl]-6-hydroxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[4-[3-[4-(3,4-dihydro-2H-pyrrol-1-ium-1-ylmethyl)-3-methoxybenzoyl]-6-hydroxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid
PubChem CID59964813
Molecular FormulaC34H35N2O6S+
Molecular Weight599.73 g/mol
Exact Mass599.22
IUPAC Name(2S)-1-[2-[4-[3-[4-(3,4-dihydro-2H-pyrrol-1-ium-1-ylmethyl)-3-methoxybenzoyl]-6-hydroxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(=O)c2c(-c3ccc(OCCN4CCC[C@H]4C(=O)O)cc3)sc3cc(O)ccc23)ccc1C[N+]1=CCCC1
InChIInChI=1S/C34H34N2O6S/c1-41-29-19-23(6-7-24(29)21-35-14-2-3-15-35)32(38)31-27-13-10-25(37)20-30(27)43-33(31)22-8-11-26(12-9-22)42-18-17-36-16-4-5-28(36)34(39)40/h6-14,19-20,28H,2-5,15-18,21H2,1H3,(H-,37,39,40)/p+1/t28-/m0/s1
InChIKeyUTASUKGZSCHNFB-NDEPHWFRSA-O
XLogP5.82
TPSA99.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.73
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]-N-methylpiperidine-2-carboxamide
CID 176973048
[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxyphenyl]methanone;oxalic acid
CID 158964351
tert-butyl (2S)-1-[2-[4-[3-[3-methoxy-4-(morpholin-4-ylmethyl)benzoyl]-6-phenylmethoxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylate
CID 20676211
[6-hydroxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid
CID 159288698
[2-[4-[2-(2,3-dihydro-1H-1,2,4-triazol-3-yl)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 20666807
[6-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid
CID 161454411
[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid
CID 160791616
bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methanesulfonic acid
CID 87430017
[2-(4-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10791082
[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 21182670
ethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propane
CID 142962762

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[4-[3-[4-(3,4-dihydro-2H-pyrrol-1-ium-1-ylmethyl)-3-methoxybenzoyl]-6-hydroxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[4-[3-[4-(3,4-dihydro-2H-pyrrol-1-ium-1-ylmethyl)-3-methoxybenzoyl]-6-hydroxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid (CID 59964813) is (2S)-1-[2-[4-[3-[4-(3,4-dihydro-2H-pyrrol-1-ium-1-ylmethyl)-3-methoxybenzoyl]-6-hydroxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[4-[3-[4-(3,4-dihydro-2H-pyrrol-1-ium-1-ylmethyl)-3-methoxybenzoyl]-6-hydroxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[4-[3-[4-(3,4-dihydro-2H-pyrrol-1-ium-1-ylmethyl)-3-methoxybenzoyl]-6-hydroxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid is COc1cc(C(=O)c2c(-c3ccc(OCCN4CCC[C@H]4C(=O)O)cc3)sc3cc(O)ccc23)ccc1C[N+]1=CCCC1.
What is the InChIKey of (2S)-1-[2-[4-[3-[4-(3,4-dihydro-2H-pyrrol-1-ium-1-ylmethyl)-3-methoxybenzoyl]-6-hydroxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UTASUKGZSCHNFB-NDEPHWFRSA-O. The full InChI is InChI=1S/C34H34N2O6S/c1-41-29-19-23(6-7-24(29)21-35-14-2-3-15-35)32(38)31-27-13-10-25(37)20-30(27)43-33(31)22-8-11-26(12-9-22)42-18-17-36-16-4-5-28(36)34(39)40/h6-14,19-20,28H,2-5,15-18,21H2,1H3,(H-,37,39,40)/p+1/t28-/m0/s1.
What are the key properties of (2S)-1-[2-[4-[3-[4-(3,4-dihydro-2H-pyrrol-1-ium-1-ylmethyl)-3-methoxybenzoyl]-6-hydroxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[4-[3-[4-(3,4-dihydro-2H-pyrrol-1-ium-1-ylmethyl)-3-methoxybenzoyl]-6-hydroxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 599.73 g/mol, XLogP of 5.82, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[4-[3-[4-(3,4-dihydro-2H-pyrrol-1-ium-1-ylmethyl)-3-methoxybenzoyl]-6-hydroxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59964813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).