[3-[5-[[3-[[(3S)-3-(carboxymethyl)-2,3-dihydrothieno[3,2-c]pyridin-6-yl]oxymethyl]phenyl]methyl]-4,6-dimethylcyclohepta-1,4,6-trien-1-yl]oxypropyl-ethyl-oxo-λ6-sulfanylidene]oxidanium

C31H38NO6S2+ — CID 163582963

IUPAC[3-[5-[[3-[[(3S)-3-(carboxymethyl)-2,3-dihydrothieno[3,2-c]pyridin-6-yl]oxymethyl]phenyl]methyl]-4,6-dimethylcyclohepta-1,4,6-trien-1-yl]oxypropyl-ethyl-oxo-λ6-sulfanylidene]oxidanium
SMILES[H][O+]=S(=O)(CC)CCCOC1=CCC(C)=C(Cc2cccc(COc3cc4c(cn3)[C@H](CC(=O)O)CS4)c2)C(C)=C1
InChIInChI=1S/C31H37NO6S2/c1-4-40(35,36)12-6-11-37-26-10-9-21(2)27(22(3)13-26)15-23-7-5-8-24(14-23)19-38-30-17-29-28(18-32-30)25(20-39-29)16-31(33)34/h5,7-8,10,13-14,17-18,25H,4,6,9,11-12,15-16,19-20H2,1-3H3,(H,33,34)/p+1/t25-/m1/s1
InChIKeyGJCKSWAYLXVVIN-RUZDIDTESA-O
MW584.78 g/mol
LogP6.42
Rot. Bonds13

About [3-[5-[[3-[[(3S)-3-(carboxymethyl)-2,3-dihydrothieno[3,2-c]pyridin-6-yl]oxymethyl]phenyl]methyl]-4,6-dimethylcyclohepta-1,4,6-trien-1-yl]oxypropyl-ethyl-oxo-λ6-sulfanylidene]oxidanium

[3-[5-[[3-[[(3S)-3-(carboxymethyl)-2,3-dihydrothieno[3,2-c]pyridin-6-yl]oxymethyl]phenyl]methyl]-4,6-dimethylcyclohepta-1,4,6-trien-1-yl]oxypropyl-ethyl-oxo-λ6-sulfanylidene]oxidanium (PubChem CID 163582963) has the molecular formula C31H38NO6S2+ and a molecular weight of 584.78 g/mol. Its IUPAC name is [3-[5-[[3-[[(3S)-3-(carboxymethyl)-2,3-dihydrothieno[3,2-c]pyridin-6-yl]oxymethyl]phenyl]methyl]-4,6-dimethylcyclohepta-1,4,6-trien-1-yl]oxypropyl-ethyl-oxo-λ6-sulfanylidene]oxidanium.

Molecular Properties

Compound Name[3-[5-[[3-[[(3S)-3-(carboxymethyl)-2,3-dihydrothieno[3,2-c]pyridin-6-yl]oxymethyl]phenyl]methyl]-4,6-dimethylcyclohepta-1,4,6-trien-1-yl]oxypropyl-ethyl-oxo-λ6-sulfanylidene]oxidanium
PubChem CID163582963
Molecular FormulaC31H38NO6S2+
Molecular Weight584.78 g/mol
Exact Mass584.21
IUPAC Name[3-[5-[[3-[[(3S)-3-(carboxymethyl)-2,3-dihydrothieno[3,2-c]pyridin-6-yl]oxymethyl]phenyl]methyl]-4,6-dimethylcyclohepta-1,4,6-trien-1-yl]oxypropyl-ethyl-oxo-λ6-sulfanylidene]oxidanium
SMILES[H][O+]=S(=O)(CC)CCCOC1=CCC(C)=C(Cc2cccc(COc3cc4c(cn3)[C@H](CC(=O)O)CS4)c2)C(C)=C1
InChIInChI=1S/C31H37NO6S2/c1-4-40(35,36)12-6-11-37-26-10-9-21(2)27(22(3)13-26)15-23-7-5-8-24(14-23)19-38-30-17-29-28(18-32-30)25(20-39-29)16-31(33)34/h5,7-8,10,13-14,17-18,25H,4,6,9,11-12,15-16,19-20H2,1-3H3,(H,33,34)/p+1/t25-/m1/s1
InChIKeyGJCKSWAYLXVVIN-RUZDIDTESA-O
XLogP6.42
TPSA107.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.78
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[5-[[3-[[(3S)-3-(carboxymethyl)-2,3-dihydrothieno[3,2-c]pyridin-6-yl]oxymethyl]phenyl]methyl]-4,6-dimethylcyclohepta-1,4,6-trien-1-yl]oxypropyl-ethyl-oxo-λ6-sulfanylidene]oxidanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[5-[[3-[[(3S)-3-(carboxymethyl)-2,3-dihydrothieno[3,2-c]pyridin-6-yl]oxymethyl]phenyl]methyl]-4,6-dimethylcyclohepta-1,4,6-trien-1-yl]oxypropyl-ethyl-oxo-λ6-sulfanylidene]oxidanium?
The IUPAC name of [3-[5-[[3-[[(3S)-3-(carboxymethyl)-2,3-dihydrothieno[3,2-c]pyridin-6-yl]oxymethyl]phenyl]methyl]-4,6-dimethylcyclohepta-1,4,6-trien-1-yl]oxypropyl-ethyl-oxo-λ6-sulfanylidene]oxidanium (CID 163582963) is [3-[5-[[3-[[(3S)-3-(carboxymethyl)-2,3-dihydrothieno[3,2-c]pyridin-6-yl]oxymethyl]phenyl]methyl]-4,6-dimethylcyclohepta-1,4,6-trien-1-yl]oxypropyl-ethyl-oxo-λ6-sulfanylidene]oxidanium.
What is the SMILES notation for [3-[5-[[3-[[(3S)-3-(carboxymethyl)-2,3-dihydrothieno[3,2-c]pyridin-6-yl]oxymethyl]phenyl]methyl]-4,6-dimethylcyclohepta-1,4,6-trien-1-yl]oxypropyl-ethyl-oxo-λ6-sulfanylidene]oxidanium?
The canonical SMILES for [3-[5-[[3-[[(3S)-3-(carboxymethyl)-2,3-dihydrothieno[3,2-c]pyridin-6-yl]oxymethyl]phenyl]methyl]-4,6-dimethylcyclohepta-1,4,6-trien-1-yl]oxypropyl-ethyl-oxo-λ6-sulfanylidene]oxidanium is [H][O+]=S(=O)(CC)CCCOC1=CCC(C)=C(Cc2cccc(COc3cc4c(cn3)[C@H](CC(=O)O)CS4)c2)C(C)=C1.
What is the InChIKey of [3-[5-[[3-[[(3S)-3-(carboxymethyl)-2,3-dihydrothieno[3,2-c]pyridin-6-yl]oxymethyl]phenyl]methyl]-4,6-dimethylcyclohepta-1,4,6-trien-1-yl]oxypropyl-ethyl-oxo-λ6-sulfanylidene]oxidanium?
The InChIKey is GJCKSWAYLXVVIN-RUZDIDTESA-O. The full InChI is InChI=1S/C31H37NO6S2/c1-4-40(35,36)12-6-11-37-26-10-9-21(2)27(22(3)13-26)15-23-7-5-8-24(14-23)19-38-30-17-29-28(18-32-30)25(20-39-29)16-31(33)34/h5,7-8,10,13-14,17-18,25H,4,6,9,11-12,15-16,19-20H2,1-3H3,(H,33,34)/p+1/t25-/m1/s1.
What are the key properties of [3-[5-[[3-[[(3S)-3-(carboxymethyl)-2,3-dihydrothieno[3,2-c]pyridin-6-yl]oxymethyl]phenyl]methyl]-4,6-dimethylcyclohepta-1,4,6-trien-1-yl]oxypropyl-ethyl-oxo-λ6-sulfanylidene]oxidanium?
[3-[5-[[3-[[(3S)-3-(carboxymethyl)-2,3-dihydrothieno[3,2-c]pyridin-6-yl]oxymethyl]phenyl]methyl]-4,6-dimethylcyclohepta-1,4,6-trien-1-yl]oxypropyl-ethyl-oxo-λ6-sulfanylidene]oxidanium has a molecular weight of 584.78 g/mol, XLogP of 6.42, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[[3-[[(3S)-3-(carboxymethyl)-2,3-dihydrothieno[3,2-c]pyridin-6-yl]oxymethyl]phenyl]methyl]-4,6-dimethylcyclohepta-1,4,6-trien-1-yl]oxypropyl-ethyl-oxo-λ6-sulfanylidene]oxidanium is sourced from PubChem (CID 163582963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).