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

C19H20ClN3O3S2 — CID 3377803

IUPAC2-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCCC3)cc1Cl
InChIInChI=1S/C19H20ClN3O3S2/c1-2-26-13-8-7-10(9-12(13)20)17(25)22-19(27)23-18-15(16(21)24)11-5-3-4-6-14(11)28-18/h7-9H,2-6H2,1H3,(H2,21,24)(H2,22,23,25,27)
InChIKeyRRQZGXVAFJYKKY-UHFFFAOYSA-N
MW437.97 g/mol
LogP3.90
Rot. Bonds5

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

2-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3377803) has the molecular formula C19H20ClN3O3S2 and a molecular weight of 437.97 g/mol. Its IUPAC name is 2-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3377803
Molecular FormulaC19H20ClN3O3S2
Molecular Weight437.97 g/mol
Exact Mass437.06
IUPAC Name2-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCCC3)cc1Cl
InChIInChI=1S/C19H20ClN3O3S2/c1-2-26-13-8-7-10(9-12(13)20)17(25)22-19(27)23-18-15(16(21)24)11-5-3-4-6-14(11)28-18/h7-9H,2-6H2,1H3,(H2,21,24)(H2,22,23,25,27)
InChIKeyRRQZGXVAFJYKKY-UHFFFAOYSA-N
XLogP3.90
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 53.90
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

2-[(3-bromo-4-propoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17343005
2-[(5-bromo-2-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17353192
2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4504706
2-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17072994
ethyl 2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2292034
(6S)-2-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 27528179
2-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1048845
2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2533931
2-[(4-ethoxy-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2294041
2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41242459
methyl 2-[(3-bromo-4-propoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17342999
ethyl 2-[(3-bromo-4-hexoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4959751

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3377803) is 2-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCCC3)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is RRQZGXVAFJYKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3S2/c1-2-26-13-8-7-10(9-12(13)20)17(25)22-19(27)23-18-15(16(21)24)11-5-3-4-6-14(11)28-18/h7-9H,2-6H2,1H3,(H2,21,24)(H2,22,23,25,27).
What are the key properties of 2-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 437.97 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3377803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).