N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide

C18H13ClN4O5S2 — CID 4509036

IUPACN-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)NC(=S)NNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C18H13ClN4O5S2/c19-15-12-3-1-2-4-13(12)30-16(15)17(25)21-22-18(29)20-14(24)9-28-11-7-5-10(6-8-11)23(26)27/h1-8H,9H2,(H,21,25)(H2,20,22,24,29)
InChIKeyRANFZMPZSIQNFU-UHFFFAOYSA-N
MW464.91 g/mol
LogP3.18
Rot. Bonds5

About N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide

N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide (PubChem CID 4509036) has the molecular formula C18H13ClN4O5S2 and a molecular weight of 464.91 g/mol. Its IUPAC name is N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide
PubChem CID4509036
Molecular FormulaC18H13ClN4O5S2
Molecular Weight464.91 g/mol
Exact Mass464.00
IUPAC NameN-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)NC(=S)NNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C18H13ClN4O5S2/c19-15-12-3-1-2-4-13(12)30-16(15)17(25)21-22-18(29)20-14(24)9-28-11-7-5-10(6-8-11)23(26)27/h1-8H,9H2,(H,21,25)(H2,20,22,24,29)
InChIKeyRANFZMPZSIQNFU-UHFFFAOYSA-N
XLogP3.18
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 3510207
3-chloro-6-methoxy-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 1013795
3-chloro-N'-[2-(4-chlorophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 3486238
2-(4-methoxyphenoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3307651
3-chloro-N'-(2-naphthalen-2-yloxyacetyl)-1-benzothiophene-2-carbohydrazide
CID 1010566
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide
CID 4509204
2-(4-nitrophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide
CID 4508872
3-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4928178
4-nitro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3279473
N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-3-ethoxybenzamide
CID 4957790
N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide
CID 4509369
3-chloro-N'-(4-phenylmethoxybenzoyl)-1-benzothiophene-2-carbohydrazide
CID 4933136

Frequently Asked Questions

What is the IUPAC name of N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide (CID 4509036) is N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide is O=C(COc1ccc([N+](=O)[O-])cc1)NC(=S)NNC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is RANFZMPZSIQNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O5S2/c19-15-12-3-1-2-4-13(12)30-16(15)17(25)21-22-18(29)20-14(24)9-28-11-7-5-10(6-8-11)23(26)27/h1-8H,9H2,(H,21,25)(H2,20,22,24,29).
What are the key properties of N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide?
N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 464.91 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 4509036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).