3-(4-amino-2-cyclopentyl-5-methylphenyl)sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione

C27H35NO4S2 — CID 54244978

IUPAC3-(4-amino-2-cyclopentyl-5-methylphenyl)sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione
SMILESCc1cc(SC2C(=O)CC(CCc3ccsc3CO)(C(C)C)OC2=O)c(C2CCCC2)cc1N
InChIInChI=1S/C27H35NO4S2/c1-16(2)27(10-8-19-9-11-33-24(19)15-29)14-22(30)25(26(31)32-27)34-23-12-17(3)21(28)13-20(23)18-6-4-5-7-18/h9,11-13,16,18,25,29H,4-8,10,14-15,28H2,1-3H3
InChIKeyQSPNPDHLGNDXHG-UHFFFAOYSA-N
MW501.71 g/mol
LogP5.79
Rot. Bonds8

About 3-(4-amino-2-cyclopentyl-5-methylphenyl)sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione

3-(4-amino-2-cyclopentyl-5-methylphenyl)sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione (PubChem CID 54244978) has the molecular formula C27H35NO4S2 and a molecular weight of 501.71 g/mol. Its IUPAC name is 3-(4-amino-2-cyclopentyl-5-methylphenyl)sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione.

Molecular Properties

Compound Name3-(4-amino-2-cyclopentyl-5-methylphenyl)sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione
PubChem CID54244978
Molecular FormulaC27H35NO4S2
Molecular Weight501.71 g/mol
Exact Mass501.20
IUPAC Name3-(4-amino-2-cyclopentyl-5-methylphenyl)sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione
SMILESCc1cc(SC2C(=O)CC(CCc3ccsc3CO)(C(C)C)OC2=O)c(C2CCCC2)cc1N
InChIInChI=1S/C27H35NO4S2/c1-16(2)27(10-8-19-9-11-33-24(19)15-29)14-22(30)25(26(31)32-27)34-23-12-17(3)21(28)13-20(23)18-6-4-5-7-18/h9,11-13,16,18,25,29H,4-8,10,14-15,28H2,1-3H3
InChIKeyQSPNPDHLGNDXHG-UHFFFAOYSA-N
XLogP5.79
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.71
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-Amino-2-tert-butyl-5-methyl-phenylsulfanyl)-4-hydroxy-6-[2-(2-hydroxymethyl-thiophen-3-yl)-ethyl]-6-isopropyl-5,6-dihydro-pyran-2-one
CID 54677058
5-(4-amino-2-tert-butyl-5-methyl-phenyl)sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)-2-thienyl]ethyl]-2-isopropyl-3H-pyran-6-one
CID 54677068
3-(4-Amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-propan-2-yl-6-(2-thiophen-3-ylethyl)oxane-2,4-dione
CID 9912067
3-(4-Amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione
CID 9935284
3-(4-Amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-pentyloxane-2,4-dione
CID 53634535
3-(4-Amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclopentyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]oxane-2,4-dione
CID 53694004
3-(4-Amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-[3-(hydroxymethyl)thiophen-2-yl]ethyl]-6-propan-2-yloxane-2,4-dione
CID 53695783
3-(4-Amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclohexyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]oxane-2,4-dione
CID 53697046
6-[2-(4-Aminophenyl)ethyl]-3-[4-tert-butyl-5-(hydroxymethyl)thiophen-3-yl]sulfanyl-6-propan-2-yloxane-2,4-dione
CID 53702330
3-(4-Amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(oxolan-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione
CID 53716241
6-[2-(4-Aminophenyl)ethyl]-3-[3-tert-butyl-4-(hydroxymethyl)-5-methylthiophen-2-yl]sulfanyl-6-propan-2-yloxane-2,4-dione
CID 53782055
3-(4-Amino-2-cyclopentyl-5-methylphenyl)sulfanyl-6-[2-[4-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione
CID 54000243

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-cyclopentyl-5-methylphenyl)sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione?
The IUPAC name of 3-(4-amino-2-cyclopentyl-5-methylphenyl)sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione (CID 54244978) is 3-(4-amino-2-cyclopentyl-5-methylphenyl)sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione.
What is the SMILES notation for 3-(4-amino-2-cyclopentyl-5-methylphenyl)sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione?
The canonical SMILES for 3-(4-amino-2-cyclopentyl-5-methylphenyl)sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione is Cc1cc(SC2C(=O)CC(CCc3ccsc3CO)(C(C)C)OC2=O)c(C2CCCC2)cc1N.
What is the InChIKey of 3-(4-amino-2-cyclopentyl-5-methylphenyl)sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione?
The InChIKey is QSPNPDHLGNDXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO4S2/c1-16(2)27(10-8-19-9-11-33-24(19)15-29)14-22(30)25(26(31)32-27)34-23-12-17(3)21(28)13-20(23)18-6-4-5-7-18/h9,11-13,16,18,25,29H,4-8,10,14-15,28H2,1-3H3.
What are the key properties of 3-(4-amino-2-cyclopentyl-5-methylphenyl)sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione?
3-(4-amino-2-cyclopentyl-5-methylphenyl)sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione has a molecular weight of 501.71 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-cyclopentyl-5-methylphenyl)sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione is sourced from PubChem (CID 54244978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).