3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid

C26H30N4O11S4 — CID 90005946

IUPAC3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid
SMILESCC1=Nc2c(cc(-c3cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c3)c3sccc23)C1(C)CCCS(=O)(=O)O
InChIInChI=1S/C26H30N4O11S4/c1-15-26(2,5-3-9-43(33,34)35)19-14-18(23-17(4-8-42-23)22(19)29-15)16-12-20(24(31)27-6-10-44(36,37)38)30-21(13-16)25(32)28-7-11-45(39,40)41/h4,8,12-14H,3,5-7,9-11H2,1-2H3,(H,27,31)(H,28,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)
InChIKeyRYBBGSPBLVFDPH-UHFFFAOYSA-N
MW702.81 g/mol
LogP2.23
Rot. Bonds13

About 3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid

3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid (PubChem CID 90005946) has the molecular formula C26H30N4O11S4 and a molecular weight of 702.81 g/mol. Its IUPAC name is 3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid
PubChem CID90005946
Molecular FormulaC26H30N4O11S4
Molecular Weight702.81 g/mol
Exact Mass702.08
IUPAC Name3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid
SMILESCC1=Nc2c(cc(-c3cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c3)c3sccc23)C1(C)CCCS(=O)(=O)O
InChIInChI=1S/C26H30N4O11S4/c1-15-26(2,5-3-9-43(33,34)35)19-14-18(23-17(4-8-42-23)22(19)29-15)16-12-20(24(31)27-6-10-44(36,37)38)30-21(13-16)25(32)28-7-11-45(39,40)41/h4,8,12-14H,3,5-7,9-11H2,1-2H3,(H,27,31)(H,28,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)
InChIKeyRYBBGSPBLVFDPH-UHFFFAOYSA-N
XLogP2.23
TPSA246.56 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.81
LogP ≤ 52.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid (CID 90005946) is 3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid is CC1=Nc2c(cc(-c3cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c3)c3sccc23)C1(C)CCCS(=O)(=O)O.
What is the InChIKey of 3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid?
The InChIKey is RYBBGSPBLVFDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O11S4/c1-15-26(2,5-3-9-43(33,34)35)19-14-18(23-17(4-8-42-23)22(19)29-15)16-12-20(24(31)27-6-10-44(36,37)38)30-21(13-16)25(32)28-7-11-45(39,40)41/h4,8,12-14H,3,5-7,9-11H2,1-2H3,(H,27,31)(H,28,32)(H,33,34,35)(H,36,37,38)(H,39,40,41).
What are the key properties of 3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid?
3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid has a molecular weight of 702.81 g/mol, XLogP of 2.23, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 90005946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).