1-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylphenyl]-3-[2-(2H-tetrazol-5-yl)ethyl]urea

C23H24N8O2S3 — CID 67564511

IUPAC1-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylphenyl]-3-[2-(2H-tetrazol-5-yl)ethyl]urea
SMILES[H]/N=C(\N)c1cc(S(=O)c2cccc(-c3c(C)cccc3NC(=O)NCCc3nn[nH]n3)c2)c(SC)s1
InChIInChI=1S/C23H24N8O2S3/c1-13-5-3-8-16(27-23(32)26-10-9-19-28-30-31-29-19)20(13)14-6-4-7-15(11-14)36(33)18-12-17(21(24)25)35-22(18)34-2/h3-8,11-12H,9-10H2,1-2H3,(H3,24,25)(H2,26,27,32)(H,28,29,30,31)
InChIKeyAXEXIONYZYWTKM-UHFFFAOYSA-N
MW540.70 g/mol
LogP3.77
Rot. Bonds9

About 1-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylphenyl]-3-[2-(2H-tetrazol-5-yl)ethyl]urea

1-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylphenyl]-3-[2-(2H-tetrazol-5-yl)ethyl]urea (PubChem CID 67564511) has the molecular formula C23H24N8O2S3 and a molecular weight of 540.70 g/mol. Its IUPAC name is 1-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylphenyl]-3-[2-(2H-tetrazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylphenyl]-3-[2-(2H-tetrazol-5-yl)ethyl]urea
PubChem CID67564511
Molecular FormulaC23H24N8O2S3
Molecular Weight540.70 g/mol
Exact Mass540.12
IUPAC Name1-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylphenyl]-3-[2-(2H-tetrazol-5-yl)ethyl]urea
SMILES[H]/N=C(\N)c1cc(S(=O)c2cccc(-c3c(C)cccc3NC(=O)NCCc3nn[nH]n3)c2)c(SC)s1
InChIInChI=1S/C23H24N8O2S3/c1-13-5-3-8-16(27-23(32)26-10-9-19-28-30-31-29-19)20(13)14-6-4-7-15(11-14)36(33)18-12-17(21(24)25)35-22(18)34-2/h3-8,11-12H,9-10H2,1-2H3,(H3,24,25)(H2,26,27,32)(H,28,29,30,31)
InChIKeyAXEXIONYZYWTKM-UHFFFAOYSA-N
XLogP3.77
TPSA162.53 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.70
LogP ≤ 53.77
H-Bond Donors ≤ 55
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 1-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylphenyl]-3-[2-(2H-tetrazol-5-yl)ethyl]urea?
The IUPAC name of 1-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylphenyl]-3-[2-(2H-tetrazol-5-yl)ethyl]urea (CID 67564511) is 1-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylphenyl]-3-[2-(2H-tetrazol-5-yl)ethyl]urea.
What is the SMILES notation for 1-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylphenyl]-3-[2-(2H-tetrazol-5-yl)ethyl]urea?
The canonical SMILES for 1-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylphenyl]-3-[2-(2H-tetrazol-5-yl)ethyl]urea is [H]/N=C(\N)c1cc(S(=O)c2cccc(-c3c(C)cccc3NC(=O)NCCc3nn[nH]n3)c2)c(SC)s1.
What is the InChIKey of 1-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylphenyl]-3-[2-(2H-tetrazol-5-yl)ethyl]urea?
The InChIKey is AXEXIONYZYWTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O2S3/c1-13-5-3-8-16(27-23(32)26-10-9-19-28-30-31-29-19)20(13)14-6-4-7-15(11-14)36(33)18-12-17(21(24)25)35-22(18)34-2/h3-8,11-12H,9-10H2,1-2H3,(H3,24,25)(H2,26,27,32)(H,28,29,30,31).
What are the key properties of 1-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylphenyl]-3-[2-(2H-tetrazol-5-yl)ethyl]urea?
1-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylphenyl]-3-[2-(2H-tetrazol-5-yl)ethyl]urea has a molecular weight of 540.70 g/mol, XLogP of 3.77, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylphenyl]-3-[2-(2H-tetrazol-5-yl)ethyl]urea is sourced from PubChem (CID 67564511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).