N-[5-[2-(4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)hydrazinyl]pentyl]propane-2-sulfonamide

C18H31N3O4S3 — CID 70939524

IUPACN-[5-[2-(4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)hydrazinyl]pentyl]propane-2-sulfonamide
SMILESCSc1sc(C(=O)NNCCCCCNS(=O)(=O)C(C)C)c2c1C(O)CCC2
InChIInChI=1S/C18H31N3O4S3/c1-12(2)28(24,25)20-11-6-4-5-10-19-21-17(23)16-13-8-7-9-14(22)15(13)18(26-3)27-16/h12,14,19-20,22H,4-11H2,1-3H3,(H,21,23)
InChIKeyDPPHXESTMKBPNS-UHFFFAOYSA-N
MW449.66 g/mol
LogP2.57
Rot. Bonds11

About N-[5-[2-(4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)hydrazinyl]pentyl]propane-2-sulfonamide

N-[5-[2-(4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)hydrazinyl]pentyl]propane-2-sulfonamide (PubChem CID 70939524) has the molecular formula C18H31N3O4S3 and a molecular weight of 449.66 g/mol. Its IUPAC name is N-[5-[2-(4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)hydrazinyl]pentyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[5-[2-(4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)hydrazinyl]pentyl]propane-2-sulfonamide
PubChem CID70939524
Molecular FormulaC18H31N3O4S3
Molecular Weight449.66 g/mol
Exact Mass449.15
IUPAC NameN-[5-[2-(4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)hydrazinyl]pentyl]propane-2-sulfonamide
SMILESCSc1sc(C(=O)NNCCCCCNS(=O)(=O)C(C)C)c2c1C(O)CCC2
InChIInChI=1S/C18H31N3O4S3/c1-12(2)28(24,25)20-11-6-4-5-10-19-21-17(23)16-13-8-7-9-14(22)15(13)18(26-3)27-16/h12,14,19-20,22H,4-11H2,1-3H3,(H,21,23)
InChIKeyDPPHXESTMKBPNS-UHFFFAOYSA-N
XLogP2.57
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.66
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)hydrazinyl]pentyl]propane-2-sulfonamide?
The IUPAC name of N-[5-[2-(4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)hydrazinyl]pentyl]propane-2-sulfonamide (CID 70939524) is N-[5-[2-(4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)hydrazinyl]pentyl]propane-2-sulfonamide.
What is the SMILES notation for N-[5-[2-(4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)hydrazinyl]pentyl]propane-2-sulfonamide?
The canonical SMILES for N-[5-[2-(4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)hydrazinyl]pentyl]propane-2-sulfonamide is CSc1sc(C(=O)NNCCCCCNS(=O)(=O)C(C)C)c2c1C(O)CCC2.
What is the InChIKey of N-[5-[2-(4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)hydrazinyl]pentyl]propane-2-sulfonamide?
The InChIKey is DPPHXESTMKBPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O4S3/c1-12(2)28(24,25)20-11-6-4-5-10-19-21-17(23)16-13-8-7-9-14(22)15(13)18(26-3)27-16/h12,14,19-20,22H,4-11H2,1-3H3,(H,21,23).
What are the key properties of N-[5-[2-(4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)hydrazinyl]pentyl]propane-2-sulfonamide?
N-[5-[2-(4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)hydrazinyl]pentyl]propane-2-sulfonamide has a molecular weight of 449.66 g/mol, XLogP of 2.57, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)hydrazinyl]pentyl]propane-2-sulfonamide is sourced from PubChem (CID 70939524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).