4-[[5-bromo-6-[2-(1H-imidazol-5-yl)ethylamino]-3-pyridinyl]sulfonyl]-5-methylsulfanylthiophene-2-carboximidamide

C16H17BrN6O2S3 — CID 21057115

IUPAC4-[[5-bromo-6-[2-(1H-imidazol-5-yl)ethylamino]-3-pyridinyl]sulfonyl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2cnc(NCCc3cnc[nH]3)c(Br)c2)c(SC)s1
InChIInChI=1S/C16H17BrN6O2S3/c1-26-16-13(5-12(27-16)14(18)19)28(24,25)10-4-11(17)15(22-7-10)21-3-2-9-6-20-8-23-9/h4-8H,2-3H2,1H3,(H3,18,19)(H,20,23)(H,21,22)
InChIKeyNXQKBRKXBBLOKP-UHFFFAOYSA-N
MW501.46 g/mol
LogP3.12
Rot. Bonds8

About 4-[[5-bromo-6-[2-(1H-imidazol-5-yl)ethylamino]-3-pyridinyl]sulfonyl]-5-methylsulfanylthiophene-2-carboximidamide

4-[[5-bromo-6-[2-(1H-imidazol-5-yl)ethylamino]-3-pyridinyl]sulfonyl]-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 21057115) has the molecular formula C16H17BrN6O2S3 and a molecular weight of 501.46 g/mol. Its IUPAC name is 4-[[5-bromo-6-[2-(1H-imidazol-5-yl)ethylamino]-3-pyridinyl]sulfonyl]-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-[[5-bromo-6-[2-(1H-imidazol-5-yl)ethylamino]-3-pyridinyl]sulfonyl]-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID21057115
Molecular FormulaC16H17BrN6O2S3
Molecular Weight501.46 g/mol
Exact Mass499.98
IUPAC Name4-[[5-bromo-6-[2-(1H-imidazol-5-yl)ethylamino]-3-pyridinyl]sulfonyl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2cnc(NCCc3cnc[nH]3)c(Br)c2)c(SC)s1
InChIInChI=1S/C16H17BrN6O2S3/c1-26-16-13(5-12(27-16)14(18)19)28(24,25)10-4-11(17)15(22-7-10)21-3-2-9-6-20-8-23-9/h4-8H,2-3H2,1H3,(H3,18,19)(H,20,23)(H,21,22)
InChIKeyNXQKBRKXBBLOKP-UHFFFAOYSA-N
XLogP3.12
TPSA137.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-6-[2-(1H-imidazol-5-yl)ethylamino]-3-pyridinyl]sulfonyl]-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-[[5-bromo-6-[2-(1H-imidazol-5-yl)ethylamino]-3-pyridinyl]sulfonyl]-5-methylsulfanylthiophene-2-carboximidamide (CID 21057115) is 4-[[5-bromo-6-[2-(1H-imidazol-5-yl)ethylamino]-3-pyridinyl]sulfonyl]-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-[[5-bromo-6-[2-(1H-imidazol-5-yl)ethylamino]-3-pyridinyl]sulfonyl]-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-[[5-bromo-6-[2-(1H-imidazol-5-yl)ethylamino]-3-pyridinyl]sulfonyl]-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(S(=O)(=O)c2cnc(NCCc3cnc[nH]3)c(Br)c2)c(SC)s1.
What is the InChIKey of 4-[[5-bromo-6-[2-(1H-imidazol-5-yl)ethylamino]-3-pyridinyl]sulfonyl]-5-methylsulfanylthiophene-2-carboximidamide?
The InChIKey is NXQKBRKXBBLOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN6O2S3/c1-26-16-13(5-12(27-16)14(18)19)28(24,25)10-4-11(17)15(22-7-10)21-3-2-9-6-20-8-23-9/h4-8H,2-3H2,1H3,(H3,18,19)(H,20,23)(H,21,22).
What are the key properties of 4-[[5-bromo-6-[2-(1H-imidazol-5-yl)ethylamino]-3-pyridinyl]sulfonyl]-5-methylsulfanylthiophene-2-carboximidamide?
4-[[5-bromo-6-[2-(1H-imidazol-5-yl)ethylamino]-3-pyridinyl]sulfonyl]-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 501.46 g/mol, XLogP of 3.12, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-6-[2-(1H-imidazol-5-yl)ethylamino]-3-pyridinyl]sulfonyl]-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 21057115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).