[5-[4-(2-aminoethylsulfonyl)phenyl]sulfanylthiophen-2-yl]methylcarbamic acid

C14H16N2O4S3 — CID 130344800

IUPAC[5-[4-(2-aminoethylsulfonyl)phenyl]sulfanylthiophen-2-yl]methylcarbamic acid
SMILESNCCS(=O)(=O)c1ccc(Sc2ccc(CNC(=O)O)s2)cc1
InChIInChI=1S/C14H16N2O4S3/c15-7-8-23(19,20)12-4-1-10(2-5-12)21-13-6-3-11(22-13)9-16-14(17)18/h1-6,16H,7-9,15H2,(H,17,18)
InChIKeyRAYNCUHTUAMIRH-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.40
Rot. Bonds7

About [5-[4-(2-aminoethylsulfonyl)phenyl]sulfanylthiophen-2-yl]methylcarbamic acid

[5-[4-(2-aminoethylsulfonyl)phenyl]sulfanylthiophen-2-yl]methylcarbamic acid (PubChem CID 130344800) has the molecular formula C14H16N2O4S3 and a molecular weight of 372.49 g/mol. Its IUPAC name is [5-[4-(2-aminoethylsulfonyl)phenyl]sulfanylthiophen-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[5-[4-(2-aminoethylsulfonyl)phenyl]sulfanylthiophen-2-yl]methylcarbamic acid
PubChem CID130344800
Molecular FormulaC14H16N2O4S3
Molecular Weight372.49 g/mol
Exact Mass372.03
IUPAC Name[5-[4-(2-aminoethylsulfonyl)phenyl]sulfanylthiophen-2-yl]methylcarbamic acid
SMILESNCCS(=O)(=O)c1ccc(Sc2ccc(CNC(=O)O)s2)cc1
InChIInChI=1S/C14H16N2O4S3/c15-7-8-23(19,20)12-4-1-10(2-5-12)21-13-6-3-11(22-13)9-16-14(17)18/h1-6,16H,7-9,15H2,(H,17,18)
InChIKeyRAYNCUHTUAMIRH-UHFFFAOYSA-N
XLogP2.40
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]acetamide;hydrochloride
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US10807974, Example 31
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US10807974, Example 27
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US10807974, Example 17
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2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonyl-N-ethylethanamine;dihydrochloride
CID 155559171
tert-Butyl ((phenylsulfonyl)(thiophen-2-yl)methyl)carbamate
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CID 45554548
2-thiophen-2-ylethylsulfamoyl N-benzylcarbamate
CID 91115258
5-(Thiophen-2-ylmethylamino)pentylcarbamic acid
CID 118113360
[5-[4-(3-Pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
CID 130344779
[5-[4-[2-(Methanesulfonamido)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
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[5-[4-(3-Azidopropylsulfanyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
CID 130344807

Frequently Asked Questions

What is the IUPAC name of [5-[4-(2-aminoethylsulfonyl)phenyl]sulfanylthiophen-2-yl]methylcarbamic acid?
The IUPAC name of [5-[4-(2-aminoethylsulfonyl)phenyl]sulfanylthiophen-2-yl]methylcarbamic acid (CID 130344800) is [5-[4-(2-aminoethylsulfonyl)phenyl]sulfanylthiophen-2-yl]methylcarbamic acid.
What is the SMILES notation for [5-[4-(2-aminoethylsulfonyl)phenyl]sulfanylthiophen-2-yl]methylcarbamic acid?
The canonical SMILES for [5-[4-(2-aminoethylsulfonyl)phenyl]sulfanylthiophen-2-yl]methylcarbamic acid is NCCS(=O)(=O)c1ccc(Sc2ccc(CNC(=O)O)s2)cc1.
What is the InChIKey of [5-[4-(2-aminoethylsulfonyl)phenyl]sulfanylthiophen-2-yl]methylcarbamic acid?
The InChIKey is RAYNCUHTUAMIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S3/c15-7-8-23(19,20)12-4-1-10(2-5-12)21-13-6-3-11(22-13)9-16-14(17)18/h1-6,16H,7-9,15H2,(H,17,18).
What are the key properties of [5-[4-(2-aminoethylsulfonyl)phenyl]sulfanylthiophen-2-yl]methylcarbamic acid?
[5-[4-(2-aminoethylsulfonyl)phenyl]sulfanylthiophen-2-yl]methylcarbamic acid has a molecular weight of 372.49 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(2-aminoethylsulfonyl)phenyl]sulfanylthiophen-2-yl]methylcarbamic acid is sourced from PubChem (CID 130344800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).