2-[N-amino-N'-[[5-(9H-carbazol-3-yl)furan-2-yl]methyl]carbamimidoyl]sulfanylacetic acid

C20H18N4O3S — CID 123915350

IUPAC2-[N-amino-N'-[[5-(9H-carbazol-3-yl)furan-2-yl]methyl]carbamimidoyl]sulfanylacetic acid
SMILESNN/C(=N/Cc1ccc(-c2ccc3[nH]c4ccccc4c3c2)o1)SCC(=O)O
InChIInChI=1S/C20H18N4O3S/c21-24-20(28-11-19(25)26)22-10-13-6-8-18(27-13)12-5-7-17-15(9-12)14-3-1-2-4-16(14)23-17/h1-9,23H,10-11,21H2,(H,22,24)(H,25,26)
InChIKeyOSYFIPXQIBRMSF-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.72
Rot. Bonds5

About 2-[N-amino-N'-[[5-(9H-carbazol-3-yl)furan-2-yl]methyl]carbamimidoyl]sulfanylacetic acid

2-[N-amino-N'-[[5-(9H-carbazol-3-yl)furan-2-yl]methyl]carbamimidoyl]sulfanylacetic acid (PubChem CID 123915350) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 2-[N-amino-N'-[[5-(9H-carbazol-3-yl)furan-2-yl]methyl]carbamimidoyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[N-amino-N'-[[5-(9H-carbazol-3-yl)furan-2-yl]methyl]carbamimidoyl]sulfanylacetic acid
PubChem CID123915350
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name2-[N-amino-N'-[[5-(9H-carbazol-3-yl)furan-2-yl]methyl]carbamimidoyl]sulfanylacetic acid
SMILESNN/C(=N/Cc1ccc(-c2ccc3[nH]c4ccccc4c3c2)o1)SCC(=O)O
InChIInChI=1S/C20H18N4O3S/c21-24-20(28-11-19(25)26)22-10-13-6-8-18(27-13)12-5-7-17-15(9-12)14-3-1-2-4-16(14)23-17/h1-9,23H,10-11,21H2,(H,22,24)(H,25,26)
InChIKeyOSYFIPXQIBRMSF-UHFFFAOYSA-N
XLogP3.72
TPSA116.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-(4-carbamimidoylphenyl)furan-2-yl]-1H-indole-5-carboximidamide
CID 164615146
2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 123150155
2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methoxyethanol
CID 144951272
5-(1-benzofuran-2-yl)-1H-indole-2-carboxylic acid
CID 10612557
(3R)-2-[(Furfurylthio)thiocarbonyl]-1,2,3,4-tetrahydro-beta-carboline-3-carboxylic acid
CID 13561953
2-[[5-(1-benzofuran-2-yl)-1H-indol-2-yl]methyl]benzoic acid
CID 70103541
2-[[5-[5-(3-phenyl-1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 92042910
amino 2-[[5-[5-(9H-carbazol-3-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 118479816
2-[[5-[5-(2-phenyl-1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118479841
2-[[5-[5-(9H-carbazol-3-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118479878
2-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118480043
2-[[3-[5-(9H-carbazol-2-yl)furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-5-yl]sulfanyl]acetic acid
CID 118480062

Frequently Asked Questions

What is the IUPAC name of 2-[N-amino-N'-[[5-(9H-carbazol-3-yl)furan-2-yl]methyl]carbamimidoyl]sulfanylacetic acid?
The IUPAC name of 2-[N-amino-N'-[[5-(9H-carbazol-3-yl)furan-2-yl]methyl]carbamimidoyl]sulfanylacetic acid (CID 123915350) is 2-[N-amino-N'-[[5-(9H-carbazol-3-yl)furan-2-yl]methyl]carbamimidoyl]sulfanylacetic acid.
What is the SMILES notation for 2-[N-amino-N'-[[5-(9H-carbazol-3-yl)furan-2-yl]methyl]carbamimidoyl]sulfanylacetic acid?
The canonical SMILES for 2-[N-amino-N'-[[5-(9H-carbazol-3-yl)furan-2-yl]methyl]carbamimidoyl]sulfanylacetic acid is NN/C(=N/Cc1ccc(-c2ccc3[nH]c4ccccc4c3c2)o1)SCC(=O)O.
What is the InChIKey of 2-[N-amino-N'-[[5-(9H-carbazol-3-yl)furan-2-yl]methyl]carbamimidoyl]sulfanylacetic acid?
The InChIKey is OSYFIPXQIBRMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c21-24-20(28-11-19(25)26)22-10-13-6-8-18(27-13)12-5-7-17-15(9-12)14-3-1-2-4-16(14)23-17/h1-9,23H,10-11,21H2,(H,22,24)(H,25,26).
What are the key properties of 2-[N-amino-N'-[[5-(9H-carbazol-3-yl)furan-2-yl]methyl]carbamimidoyl]sulfanylacetic acid?
2-[N-amino-N'-[[5-(9H-carbazol-3-yl)furan-2-yl]methyl]carbamimidoyl]sulfanylacetic acid has a molecular weight of 394.46 g/mol, XLogP of 3.72, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-amino-N'-[[5-(9H-carbazol-3-yl)furan-2-yl]methyl]carbamimidoyl]sulfanylacetic acid is sourced from PubChem (CID 123915350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).