2-[(2-naphthalen-1-yloxyacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H21N3O3S2 — CID 3392219

IUPAC2-[(2-naphthalen-1-yloxyacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=S)NC(=O)COc2cccc3ccccc23)sc2c1CCCC2
InChIInChI=1S/C22H21N3O3S2/c23-20(27)19-15-9-3-4-11-17(15)30-21(19)25-22(29)24-18(26)12-28-16-10-5-7-13-6-1-2-8-14(13)16/h1-2,5-8,10H,3-4,9,11-12H2,(H2,23,27)(H2,24,25,26,29)
InChIKeyKCCWBBNYPGFLKQ-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.77
Rot. Bonds5

About 2-[(2-naphthalen-1-yloxyacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(2-naphthalen-1-yloxyacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3392219) has the molecular formula C22H21N3O3S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[(2-naphthalen-1-yloxyacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(2-naphthalen-1-yloxyacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3392219
Molecular FormulaC22H21N3O3S2
Molecular Weight439.56 g/mol
Exact Mass439.10
IUPAC Name2-[(2-naphthalen-1-yloxyacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=S)NC(=O)COc2cccc3ccccc23)sc2c1CCCC2
InChIInChI=1S/C22H21N3O3S2/c23-20(27)19-15-9-3-4-11-17(15)30-21(19)25-22(29)24-18(26)12-28-16-10-5-7-13-6-1-2-8-14(13)16/h1-2,5-8,10H,3-4,9,11-12H2,(H2,23,27)(H2,24,25,26,29)
InChIKeyKCCWBBNYPGFLKQ-UHFFFAOYSA-N
XLogP3.77
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-benzyl-4-methyl-2-[(2-naphthalen-1-yloxyacetyl)carbamothioylamino]thiophene-3-carboxamide
CID 3394757
2-[(2-phenylacetyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3362077
6-methyl-2-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 22776878
methyl 2-[[2-(2-carbamoylphenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17391419
2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4993198
2-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 732279
2-[(2,6-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219754
2-[(2-cyclopentylacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 54786366
2-[[2-(2-methoxyphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28859146
2-[(2-methylbenzoyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 21234847
ethyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5117435
2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2533931

Frequently Asked Questions

What is the IUPAC name of 2-[(2-naphthalen-1-yloxyacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(2-naphthalen-1-yloxyacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3392219) is 2-[(2-naphthalen-1-yloxyacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(2-naphthalen-1-yloxyacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(2-naphthalen-1-yloxyacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(=S)NC(=O)COc2cccc3ccccc23)sc2c1CCCC2.
What is the InChIKey of 2-[(2-naphthalen-1-yloxyacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is KCCWBBNYPGFLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S2/c23-20(27)19-15-9-3-4-11-17(15)30-21(19)25-22(29)24-18(26)12-28-16-10-5-7-13-6-1-2-8-14(13)16/h1-2,5-8,10H,3-4,9,11-12H2,(H2,23,27)(H2,24,25,26,29).
What are the key properties of 2-[(2-naphthalen-1-yloxyacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(2-naphthalen-1-yloxyacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-naphthalen-1-yloxyacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3392219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).