3-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-1-benzothiophene-2-carboxamide

C22H22ClN3O3S2 — CID 4928178

IUPAC3-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESCC(C)CCOc1ccc(C(=O)NNC(=S)NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C22H22ClN3O3S2/c1-13(2)11-12-29-15-9-7-14(8-10-15)20(27)25-26-22(30)24-21(28)19-18(23)16-5-3-4-6-17(16)31-19/h3-10,13H,11-12H2,1-2H3,(H,25,27)(H2,24,26,28,30)
InChIKeyNCLRQVFVYJKWSN-UHFFFAOYSA-N
MW476.02 g/mol
LogP4.93
Rot. Bonds6

About 3-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-1-benzothiophene-2-carboxamide (PubChem CID 4928178) has the molecular formula C22H22ClN3O3S2 and a molecular weight of 476.02 g/mol. Its IUPAC name is 3-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-1-benzothiophene-2-carboxamide
PubChem CID4928178
Molecular FormulaC22H22ClN3O3S2
Molecular Weight476.02 g/mol
Exact Mass475.08
IUPAC Name3-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESCC(C)CCOc1ccc(C(=O)NNC(=S)NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C22H22ClN3O3S2/c1-13(2)11-12-29-15-9-7-14(8-10-15)20(27)25-26-22(30)24-21(28)19-18(23)16-5-3-4-6-17(16)31-19/h3-10,13H,11-12H2,1-2H3,(H,25,27)(H2,24,26,28,30)
InChIKeyNCLRQVFVYJKWSN-UHFFFAOYSA-N
XLogP4.93
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.02
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4928170
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953226
3-chloro-N'-(4-phenylmethoxybenzoyl)-1-benzothiophene-2-carbohydrazide
CID 4933136
4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4951117
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954816
N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-3-ethoxybenzamide
CID 4957790
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
CID 3301189
3,4,5-trimethoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4928186
2-(4-chlorophenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]acetamide
CID 4928243
3-chloro-N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 26158362
3-chloro-6-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4513616
3-chloro-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17169496

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-1-benzothiophene-2-carboxamide (CID 4928178) is 3-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-1-benzothiophene-2-carboxamide is CC(C)CCOc1ccc(C(=O)NNC(=S)NC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of 3-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-1-benzothiophene-2-carboxamide?
The InChIKey is NCLRQVFVYJKWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S2/c1-13(2)11-12-29-15-9-7-14(8-10-15)20(27)25-26-22(30)24-21(28)19-18(23)16-5-3-4-6-17(16)31-19/h3-10,13H,11-12H2,1-2H3,(H,25,27)(H2,24,26,28,30).
What are the key properties of 3-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-1-benzothiophene-2-carboxamide has a molecular weight of 476.02 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4928178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).