methyl 5-(3-hydroxypropylcarbamothioylamino)-1-benzothiophene-2-carboxylate

C14H16N2O3S2 — CID 100567892

IUPACmethyl 5-(3-hydroxypropylcarbamothioylamino)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=S)NCCCO)ccc2s1
InChIInChI=1S/C14H16N2O3S2/c1-19-13(18)12-8-9-7-10(3-4-11(9)21-12)16-14(20)15-5-2-6-17/h3-4,7-8,17H,2,5-6H2,1H3,(H2,15,16,20)
InChIKeyKWLRUMYURBSQHA-UHFFFAOYSA-N
MW324.43 g/mol
LogP2.36
Rot. Bonds5

About methyl 5-(3-hydroxypropylcarbamothioylamino)-1-benzothiophene-2-carboxylate

methyl 5-(3-hydroxypropylcarbamothioylamino)-1-benzothiophene-2-carboxylate (PubChem CID 100567892) has the molecular formula C14H16N2O3S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is methyl 5-(3-hydroxypropylcarbamothioylamino)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-hydroxypropylcarbamothioylamino)-1-benzothiophene-2-carboxylate
PubChem CID100567892
Molecular FormulaC14H16N2O3S2
Molecular Weight324.43 g/mol
Exact Mass324.06
IUPAC Namemethyl 5-(3-hydroxypropylcarbamothioylamino)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=S)NCCCO)ccc2s1
InChIInChI=1S/C14H16N2O3S2/c1-19-13(18)12-8-9-7-10(3-4-11(9)21-12)16-14(20)15-5-2-6-17/h3-4,7-8,17H,2,5-6H2,1H3,(H2,15,16,20)
InChIKeyKWLRUMYURBSQHA-UHFFFAOYSA-N
XLogP2.36
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(propan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate
CID 100567757
methyl 5-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-1-benzothiophene-2-carboxylate
CID 100567871
methyl 5-[[(2S)-butan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 100567798
methyl 5-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 100568233
methyl 5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate
CID 100572293
methyl 5-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate
CID 90141265
1-(3-hydroxypropyl)-3-(4-methoxyphenyl)thiourea
CID 2285324
methyl 5-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 28558079
3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]-3-(4-methylsulfanylphenyl)propanoic acid
CID 133203569
methyl 5-[(5-amino-1-benzothiophene-2-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 155017798
5-(carbamothioylamino)-1-benzothiophene-2-carboxylic acid
CID 169360015
tert-butyl N-[5-[[2-(3-hydroxypropylcarbamoyl)-1-benzothiophen-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate
CID 156577875

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-hydroxypropylcarbamothioylamino)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-(3-hydroxypropylcarbamothioylamino)-1-benzothiophene-2-carboxylate (CID 100567892) is methyl 5-(3-hydroxypropylcarbamothioylamino)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(3-hydroxypropylcarbamothioylamino)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-(3-hydroxypropylcarbamothioylamino)-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(NC(=S)NCCCO)ccc2s1.
What is the InChIKey of methyl 5-(3-hydroxypropylcarbamothioylamino)-1-benzothiophene-2-carboxylate?
The InChIKey is KWLRUMYURBSQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S2/c1-19-13(18)12-8-9-7-10(3-4-11(9)21-12)16-14(20)15-5-2-6-17/h3-4,7-8,17H,2,5-6H2,1H3,(H2,15,16,20).
What are the key properties of methyl 5-(3-hydroxypropylcarbamothioylamino)-1-benzothiophene-2-carboxylate?
methyl 5-(3-hydroxypropylcarbamothioylamino)-1-benzothiophene-2-carboxylate has a molecular weight of 324.43 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-hydroxypropylcarbamothioylamino)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 100567892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).