potassium N-[[2-[2-(2-carboxyethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate

C14H18KN3O3S3 — CID 53304484

IUPACpotassium N-[[2-[2-(2-carboxyethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate
SMILESO=C(O)CCNc1sc2c(c1CC(=O)NNC(=S)[S-])CCCC2.[K+]
InChIInChI=1S/C14H19N3O3S3.K/c18-11(16-17-14(21)22)7-9-8-3-1-2-4-10(8)23-13(9)15-6-5-12(19)20;/h15H,1-7H2,(H,16,18)(H,19,20)(H2,17,21,22);/q;+1/p-1
InChIKeyIQDAXGFTYRHFGG-UHFFFAOYSA-M
MW411.62 g/mol
LogP-1.49
Rot. Bonds6

About potassium N-[[2-[2-(2-carboxyethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate

potassium N-[[2-[2-(2-carboxyethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate (PubChem CID 53304484) has the molecular formula C14H18KN3O3S3 and a molecular weight of 411.62 g/mol. Its IUPAC name is potassium N-[[2-[2-(2-carboxyethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate.

Molecular Properties

Compound Namepotassium N-[[2-[2-(2-carboxyethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate
PubChem CID53304484
Molecular FormulaC14H18KN3O3S3
Molecular Weight411.62 g/mol
Exact Mass411.01
IUPAC Namepotassium N-[[2-[2-(2-carboxyethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate
SMILESO=C(O)CCNc1sc2c(c1CC(=O)NNC(=S)[S-])CCCC2.[K+]
InChIInChI=1S/C14H19N3O3S3.K/c18-11(16-17-14(21)22)7-9-8-3-1-2-4-10(8)23-13(9)15-6-5-12(19)20;/h15H,1-7H2,(H,16,18)(H,19,20)(H2,17,21,22);/q;+1/p-1
InChIKeyIQDAXGFTYRHFGG-UHFFFAOYSA-M
XLogP-1.49
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.62
LogP ≤ 5-1.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze potassium N-[[2-[2-(2-carboxyethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate with MolForge

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Related Compounds

potassium N-[[2-[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate
CID 53304329
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
3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]propanoic acid
CID 82310364
3-(3-carboxypropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
CID 23853377
3-[[2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid
CID 82033564
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
3-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 950943
5-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-5-oxopentanoic acid
CID 3629797
4-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobutanoic acid
CID 4983110
N-[3-(piperidin-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 745968
2-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetic acid
CID 84794083
2-[2-(ethylamino)ethylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16640355

Frequently Asked Questions

What is the IUPAC name of potassium N-[[2-[2-(2-carboxyethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate?
The IUPAC name of potassium N-[[2-[2-(2-carboxyethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate (CID 53304484) is potassium N-[[2-[2-(2-carboxyethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate.
What is the SMILES notation for potassium N-[[2-[2-(2-carboxyethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate?
The canonical SMILES for potassium N-[[2-[2-(2-carboxyethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate is O=C(O)CCNc1sc2c(c1CC(=O)NNC(=S)[S-])CCCC2.[K+].
What is the InChIKey of potassium N-[[2-[2-(2-carboxyethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate?
The InChIKey is IQDAXGFTYRHFGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19N3O3S3.K/c18-11(16-17-14(21)22)7-9-8-3-1-2-4-10(8)23-13(9)15-6-5-12(19)20;/h15H,1-7H2,(H,16,18)(H,19,20)(H2,17,21,22);/q;+1/p-1.
What are the key properties of potassium N-[[2-[2-(2-carboxyethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate?
potassium N-[[2-[2-(2-carboxyethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate has a molecular weight of 411.62 g/mol, XLogP of -1.49, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium N-[[2-[2-(2-carboxyethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate is sourced from PubChem (CID 53304484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).