2-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H24BrN3O3S2 — CID 17072994

IUPAC2-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)sc2c1CCCC2
InChIInChI=1S/C25H24BrN3O3S2/c26-18-14-16(10-11-19(18)32-13-12-15-6-2-1-3-7-15)23(31)28-25(33)29-24-21(22(27)30)17-8-4-5-9-20(17)34-24/h1-3,6-7,10-11,14H,4-5,8-9,12-13H2,(H2,27,30)(H2,28,29,31,33)
InChIKeyFPGHNAUNQDWAAA-UHFFFAOYSA-N
MW558.52 g/mol
LogP5.24
Rot. Bonds7

About 2-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 17072994) has the molecular formula C25H24BrN3O3S2 and a molecular weight of 558.52 g/mol. Its IUPAC name is 2-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID17072994
Molecular FormulaC25H24BrN3O3S2
Molecular Weight558.52 g/mol
Exact Mass557.04
IUPAC Name2-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)sc2c1CCCC2
InChIInChI=1S/C25H24BrN3O3S2/c26-18-14-16(10-11-19(18)32-13-12-15-6-2-1-3-7-15)23(31)28-25(33)29-24-21(22(27)30)17-8-4-5-9-20(17)34-24/h1-3,6-7,10-11,14H,4-5,8-9,12-13H2,(H2,27,30)(H2,28,29,31,33)
InChIKeyFPGHNAUNQDWAAA-UHFFFAOYSA-N
XLogP5.24
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.52
LogP ≤ 55.24
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-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4504706
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
2-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3377803
ethyl 2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4956866
2-[(3-bromo-4-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4503423
5-benzyl-2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide
CID 4956070
ethyl 2-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17134627
3-bromo-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 54781616
2-[(5-bromo-2-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17353192
(6S)-2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 30581837

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 17072994) is 2-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)sc2c1CCCC2.
What is the InChIKey of 2-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is FPGHNAUNQDWAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O3S2/c26-18-14-16(10-11-19(18)32-13-12-15-6-2-1-3-7-15)23(31)28-25(33)29-24-21(22(27)30)17-8-4-5-9-20(17)34-24/h1-3,6-7,10-11,14H,4-5,8-9,12-13H2,(H2,27,30)(H2,28,29,31,33).
What are the key properties of 2-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 558.52 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 17072994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).