3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]propanoic acid

C14H19N5O2S2 — CID 53304488

IUPAC3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]propanoic acid
SMILESNn1c(Cc2c(NCCC(=O)O)sc3c2CCCC3)n[nH]c1=S
InChIInChI=1S/C14H19N5O2S2/c15-19-11(17-18-14(19)22)7-9-8-3-1-2-4-10(8)23-13(9)16-6-5-12(20)21/h16H,1-7,15H2,(H,18,22)(H,20,21)
InChIKeyOPVRVCHAYHAVGP-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.07
Rot. Bonds6

About 3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]propanoic acid

3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]propanoic acid (PubChem CID 53304488) has the molecular formula C14H19N5O2S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]propanoic acid
PubChem CID53304488
Molecular FormulaC14H19N5O2S2
Molecular Weight353.47 g/mol
Exact Mass353.10
IUPAC Name3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]propanoic acid
SMILESNn1c(Cc2c(NCCC(=O)O)sc3c2CCCC3)n[nH]c1=S
InChIInChI=1S/C14H19N5O2S2/c15-19-11(17-18-14(19)22)7-9-8-3-1-2-4-10(8)23-13(9)16-6-5-12(20)21/h16H,1-7,15H2,(H,18,22)(H,20,21)
InChIKeyOPVRVCHAYHAVGP-UHFFFAOYSA-N
XLogP2.07
TPSA108.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-[[5-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-benzamido-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]propanoic acid
CID 53305553
N-[3-[[4-acetamido-5-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 53305555
N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]benzamide
CID 53305399
N-[3-[[4-acetamido-5-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloroacetamide
CID 53305554
potassium N-[[2-[2-(2-carboxyethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate
CID 53304484
3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]propanoic acid
CID 82310364
3-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 950943
N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[[5-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-4-yl]benzamide
CID 53305106
4-amino-3-[3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]-1H-1,2,4-triazole-5-thione
CID 15829029
3-[[2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid
CID 82033564
N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]benzamide
CID 53305550
5-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-5-oxopentanoic acid
CID 3629797

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]propanoic acid (CID 53304488) is 3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]propanoic acid is Nn1c(Cc2c(NCCC(=O)O)sc3c2CCCC3)n[nH]c1=S.
What is the InChIKey of 3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]propanoic acid?
The InChIKey is OPVRVCHAYHAVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2S2/c15-19-11(17-18-14(19)22)7-9-8-3-1-2-4-10(8)23-13(9)16-6-5-12(20)21/h16H,1-7,15H2,(H,18,22)(H,20,21).
What are the key properties of 3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]propanoic acid?
3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]propanoic acid has a molecular weight of 353.47 g/mol, XLogP of 2.07, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]propanoic acid is sourced from PubChem (CID 53304488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).