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

C13H15ClKN3O2S3 — CID 53304329

IUPACpotassium N-[[2-[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate
SMILESO=C(Cc1c(NC(=O)CCl)sc2c1CCCC2)NNC(=S)[S-].[K+]
InChIInChI=1S/C13H16ClN3O2S3.K/c14-6-11(19)15-12-8(5-10(18)16-17-13(20)21)7-3-1-2-4-9(7)22-12;/h1-6H2,(H,15,19)(H,16,18)(H2,17,20,21);/q;+1/p-1
InChIKeyRYDVJCNQBYOHHU-UHFFFAOYSA-M
MW416.03 g/mol
LogP-1.20
Rot. Bonds4

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

potassium N-[[2-[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate (PubChem CID 53304329) has the molecular formula C13H15ClKN3O2S3 and a molecular weight of 416.03 g/mol. Its IUPAC name is potassium N-[[2-[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate.

Molecular Properties

Compound Namepotassium N-[[2-[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate
PubChem CID53304329
Molecular FormulaC13H15ClKN3O2S3
Molecular Weight416.03 g/mol
Exact Mass414.97
IUPAC Namepotassium N-[[2-[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate
SMILESO=C(Cc1c(NC(=O)CCl)sc2c1CCCC2)NNC(=S)[S-].[K+]
InChIInChI=1S/C13H16ClN3O2S3.K/c14-6-11(19)15-12-8(5-10(18)16-17-13(20)21)7-3-1-2-4-9(7)22-12;/h1-6H2,(H,15,19)(H,16,18)(H2,17,20,21);/q;+1/p-1
InChIKeyRYDVJCNQBYOHHU-UHFFFAOYSA-M
XLogP-1.20
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.03
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

potassium N-[[2-[2-(2-carboxyethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate
CID 53304484
N-[3-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]-1,2,4-triazol-4-yl]benzamide
CID 53304650
ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4216825
N-[3-[[4-acetamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloroacetamide
CID 53305716
N-[3-(piperidin-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 745968
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
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
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-hydroxyethylamino)acetamide
CID 82358522
2-(butanoylamino)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474783
N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 4123677
2-[[2-(4-bromophenyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 35524883
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)acetamide
CID 7597202

Frequently Asked Questions

What is the IUPAC name of potassium N-[[2-[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate?
The IUPAC name of potassium N-[[2-[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate (CID 53304329) is potassium N-[[2-[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate.
What is the SMILES notation for potassium N-[[2-[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate?
The canonical SMILES for potassium N-[[2-[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate is O=C(Cc1c(NC(=O)CCl)sc2c1CCCC2)NNC(=S)[S-].[K+].
What is the InChIKey of potassium N-[[2-[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate?
The InChIKey is RYDVJCNQBYOHHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16ClN3O2S3.K/c14-6-11(19)15-12-8(5-10(18)16-17-13(20)21)7-3-1-2-4-9(7)22-12;/h1-6H2,(H,15,19)(H,16,18)(H2,17,20,21);/q;+1/p-1.
What are the key properties of potassium N-[[2-[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate?
potassium N-[[2-[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate has a molecular weight of 416.03 g/mol, XLogP of -1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium N-[[2-[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate is sourced from PubChem (CID 53304329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).