[5-[4-(3-hydroxypropylsulfanyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid

C15H17NO5S3 — CID 130344827

IUPAC[5-[4-(3-hydroxypropylsulfanyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(S(=O)(=O)c2ccc(SCCCO)cc2)s1
InChIInChI=1S/C15H17NO5S3/c17-8-1-9-22-11-2-5-13(6-3-11)24(20,21)14-7-4-12(23-14)10-16-15(18)19/h2-7,16-17H,1,8-10H2,(H,18,19)
InChIKeyGPJBDBYQLSMGNO-UHFFFAOYSA-N
MW387.50 g/mol
LogP2.82
Rot. Bonds8

About [5-[4-(3-hydroxypropylsulfanyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid

[5-[4-(3-hydroxypropylsulfanyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid (PubChem CID 130344827) has the molecular formula C15H17NO5S3 and a molecular weight of 387.50 g/mol. Its IUPAC name is [5-[4-(3-hydroxypropylsulfanyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[5-[4-(3-hydroxypropylsulfanyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
PubChem CID130344827
Molecular FormulaC15H17NO5S3
Molecular Weight387.50 g/mol
Exact Mass387.03
IUPAC Name[5-[4-(3-hydroxypropylsulfanyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(S(=O)(=O)c2ccc(SCCCO)cc2)s1
InChIInChI=1S/C15H17NO5S3/c17-8-1-9-22-11-2-5-13(6-3-11)24(20,21)14-7-4-12(23-14)10-16-15(18)19/h2-7,16-17H,1,8-10H2,(H,18,19)
InChIKeyGPJBDBYQLSMGNO-UHFFFAOYSA-N
XLogP2.82
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[5-(Aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpropan-1-ol;hydrochloride
CID 130345033
N-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]acetamide;hydrochloride
CID 138618957
2-[4-[5-(Aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethanol;hydrochloride
CID 141720473
US10807974, Example 39
CID 130345034
US10807974, Example 16
CID 130345137
US10807974, Example 31
CID 130358176
tert-Butyl ((phenylsulfonyl)(thiophen-2-yl)methyl)carbamate
CID 23730656
ethyl N-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]carbamate
CID 45554549
[5-[4-(3-Pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
CID 130344779
[5-[4-(2-Aminoethylsulfonyl)phenyl]sulfanylthiophen-2-yl]methylcarbamic acid
CID 130344800
[5-[4-[2-(Methanesulfonamido)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
CID 130344804
[5-[4-(3-Azidopropylsulfanyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
CID 130344807

Frequently Asked Questions

What is the IUPAC name of [5-[4-(3-hydroxypropylsulfanyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid?
The IUPAC name of [5-[4-(3-hydroxypropylsulfanyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid (CID 130344827) is [5-[4-(3-hydroxypropylsulfanyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid.
What is the SMILES notation for [5-[4-(3-hydroxypropylsulfanyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid?
The canonical SMILES for [5-[4-(3-hydroxypropylsulfanyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid is O=C(O)NCc1ccc(S(=O)(=O)c2ccc(SCCCO)cc2)s1.
What is the InChIKey of [5-[4-(3-hydroxypropylsulfanyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid?
The InChIKey is GPJBDBYQLSMGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5S3/c17-8-1-9-22-11-2-5-13(6-3-11)24(20,21)14-7-4-12(23-14)10-16-15(18)19/h2-7,16-17H,1,8-10H2,(H,18,19).
What are the key properties of [5-[4-(3-hydroxypropylsulfanyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid?
[5-[4-(3-hydroxypropylsulfanyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid has a molecular weight of 387.50 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(3-hydroxypropylsulfanyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid is sourced from PubChem (CID 130344827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).