carbamoyl 3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-5-(2-methylpropyl)thiophene-2-sulfonate

C18H20N4O4S2 — CID 175475386

IUPACcarbamoyl 3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-5-(2-methylpropyl)thiophene-2-sulfonate
SMILESCC(C)Cc1cc(-c2ccc(Cn3ccnc3)cn2)c(S(=O)(=O)OC(N)=O)s1
InChIInChI=1S/C18H20N4O4S2/c1-12(2)7-14-8-15(17(27-14)28(24,25)26-18(19)23)16-4-3-13(9-21-16)10-22-6-5-20-11-22/h3-6,8-9,11-12H,7,10H2,1-2H3,(H2,19,23)
InChIKeyRNXHCEGTOPEREF-UHFFFAOYSA-N
MW420.52 g/mol
LogP3.04
Rot. Bonds7

About carbamoyl 3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-5-(2-methylpropyl)thiophene-2-sulfonate

carbamoyl 3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-5-(2-methylpropyl)thiophene-2-sulfonate (PubChem CID 175475386) has the molecular formula C18H20N4O4S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is carbamoyl 3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-5-(2-methylpropyl)thiophene-2-sulfonate.

Molecular Properties

Compound Namecarbamoyl 3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-5-(2-methylpropyl)thiophene-2-sulfonate
PubChem CID175475386
Molecular FormulaC18H20N4O4S2
Molecular Weight420.52 g/mol
Exact Mass420.09
IUPAC Namecarbamoyl 3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-5-(2-methylpropyl)thiophene-2-sulfonate
SMILESCC(C)Cc1cc(-c2ccc(Cn3ccnc3)cn2)c(S(=O)(=O)OC(N)=O)s1
InChIInChI=1S/C18H20N4O4S2/c1-12(2)7-14-8-15(17(27-14)28(24,25)26-18(19)23)16-4-3-13(9-21-16)10-22-6-5-20-11-22/h3-6,8-9,11-12H,7,10H2,1-2H3,(H2,19,23)
InChIKeyRNXHCEGTOPEREF-UHFFFAOYSA-N
XLogP3.04
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamoyl 3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-5-(2-methylpropyl)thiophene-2-sulfonate?
The IUPAC name of carbamoyl 3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-5-(2-methylpropyl)thiophene-2-sulfonate (CID 175475386) is carbamoyl 3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-5-(2-methylpropyl)thiophene-2-sulfonate.
What is the SMILES notation for carbamoyl 3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-5-(2-methylpropyl)thiophene-2-sulfonate?
The canonical SMILES for carbamoyl 3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-5-(2-methylpropyl)thiophene-2-sulfonate is CC(C)Cc1cc(-c2ccc(Cn3ccnc3)cn2)c(S(=O)(=O)OC(N)=O)s1.
What is the InChIKey of carbamoyl 3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-5-(2-methylpropyl)thiophene-2-sulfonate?
The InChIKey is RNXHCEGTOPEREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S2/c1-12(2)7-14-8-15(17(27-14)28(24,25)26-18(19)23)16-4-3-13(9-21-16)10-22-6-5-20-11-22/h3-6,8-9,11-12H,7,10H2,1-2H3,(H2,19,23).
What are the key properties of carbamoyl 3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-5-(2-methylpropyl)thiophene-2-sulfonate?
carbamoyl 3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-5-(2-methylpropyl)thiophene-2-sulfonate has a molecular weight of 420.52 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-5-(2-methylpropyl)thiophene-2-sulfonate is sourced from PubChem (CID 175475386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).