methyl 3-(5-chloro-1-benzothiophen-3-yl)-2-[methylcarbamoyl(sulfanyl)amino]propanoate

C14H15ClN2O3S2 — CID 87165406

IUPACmethyl 3-(5-chloro-1-benzothiophen-3-yl)-2-[methylcarbamoyl(sulfanyl)amino]propanoate
SMILESCNC(=O)N(S)C(Cc1csc2ccc(Cl)cc12)C(=O)OC
InChIInChI=1S/C14H15ClN2O3S2/c1-16-14(19)17(21)11(13(18)20-2)5-8-7-22-12-4-3-9(15)6-10(8)12/h3-4,6-7,11,21H,5H2,1-2H3,(H,16,19)
InChIKeyBWEAXMLSZRIJHH-UHFFFAOYSA-N
MW358.87 g/mol
LogP3.12
Rot. Bonds4

About methyl 3-(5-chloro-1-benzothiophen-3-yl)-2-[methylcarbamoyl(sulfanyl)amino]propanoate

methyl 3-(5-chloro-1-benzothiophen-3-yl)-2-[methylcarbamoyl(sulfanyl)amino]propanoate (PubChem CID 87165406) has the molecular formula C14H15ClN2O3S2 and a molecular weight of 358.87 g/mol. Its IUPAC name is methyl 3-(5-chloro-1-benzothiophen-3-yl)-2-[methylcarbamoyl(sulfanyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(5-chloro-1-benzothiophen-3-yl)-2-[methylcarbamoyl(sulfanyl)amino]propanoate
PubChem CID87165406
Molecular FormulaC14H15ClN2O3S2
Molecular Weight358.87 g/mol
Exact Mass358.02
IUPAC Namemethyl 3-(5-chloro-1-benzothiophen-3-yl)-2-[methylcarbamoyl(sulfanyl)amino]propanoate
SMILESCNC(=O)N(S)C(Cc1csc2ccc(Cl)cc12)C(=O)OC
InChIInChI=1S/C14H15ClN2O3S2/c1-16-14(19)17(21)11(13(18)20-2)5-8-7-22-12-4-3-9(15)6-10(8)12/h3-4,6-7,11,21H,5H2,1-2H3,(H,16,19)
InChIKeyBWEAXMLSZRIJHH-UHFFFAOYSA-N
XLogP3.12
TPSA58.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(5-chloro-1-benzothiophen-3-yl)-2-cyanopropanoate
CID 3364637
5-chloro-3-(2-methylpropyl)-1-benzothiophene
CID 20826796
(2R)-3-(5-chloro-1-benzothiophen-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 155588071
2-(5-chloro-1-benzothiophen-3-yl)-N-ethylacetamide
CID 67581521
(5-chloro-1-benzothiophen-3-yl)methylcarbamic acid
CID 23072664
(5-chloro-1-benzothiophen-3-yl)methanol
CID 2776136
(2S)-2-[[(1S)-1-carboxy-2-[2-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid
CID 58632908
2-[[2-(5-chloro-1-benzothiophen-3-yl)acetyl]-(2-methoxyethyl)amino]acetic acid
CID 120516149
2-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2-oxoethoxy]acetic acid
CID 2811466
5-chloro-3-(2,2-dimethylpropyl)-1-benzothiophene
CID 21014712
(2S)-2-[[(2S)-3-(5-chloro-1-benzothiophen-3-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-methylpentanoic acid
CID 139536383
methyl 2-amino-3-(1-benzothiophen-3-yl)propanoate;hydrochloride
CID 68769670

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-chloro-1-benzothiophen-3-yl)-2-[methylcarbamoyl(sulfanyl)amino]propanoate?
The IUPAC name of methyl 3-(5-chloro-1-benzothiophen-3-yl)-2-[methylcarbamoyl(sulfanyl)amino]propanoate (CID 87165406) is methyl 3-(5-chloro-1-benzothiophen-3-yl)-2-[methylcarbamoyl(sulfanyl)amino]propanoate.
What is the SMILES notation for methyl 3-(5-chloro-1-benzothiophen-3-yl)-2-[methylcarbamoyl(sulfanyl)amino]propanoate?
The canonical SMILES for methyl 3-(5-chloro-1-benzothiophen-3-yl)-2-[methylcarbamoyl(sulfanyl)amino]propanoate is CNC(=O)N(S)C(Cc1csc2ccc(Cl)cc12)C(=O)OC.
What is the InChIKey of methyl 3-(5-chloro-1-benzothiophen-3-yl)-2-[methylcarbamoyl(sulfanyl)amino]propanoate?
The InChIKey is BWEAXMLSZRIJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3S2/c1-16-14(19)17(21)11(13(18)20-2)5-8-7-22-12-4-3-9(15)6-10(8)12/h3-4,6-7,11,21H,5H2,1-2H3,(H,16,19).
What are the key properties of methyl 3-(5-chloro-1-benzothiophen-3-yl)-2-[methylcarbamoyl(sulfanyl)amino]propanoate?
methyl 3-(5-chloro-1-benzothiophen-3-yl)-2-[methylcarbamoyl(sulfanyl)amino]propanoate has a molecular weight of 358.87 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-chloro-1-benzothiophen-3-yl)-2-[methylcarbamoyl(sulfanyl)amino]propanoate is sourced from PubChem (CID 87165406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).