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

C27H35NO4S2 — CID 54000243

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

3-(4-amino-2-cyclopentyl-5-methylphenyl)sulfanyl-6-[2-[4-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione (PubChem CID 54000243) 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-[4-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione.

Molecular Properties

• Compound Name: 3-(4-amino-2-cyclopentyl-5-methylphenyl)sulfanyl-6-[2-[4-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione
• PubChem CID: 54000243
• Molecular Formula: C27H35NO4S2
• Molecular Weight: 501.71 g/mol
• Exact Mass: 501.20
• IUPAC Name: 3-(4-amino-2-cyclopentyl-5-methylphenyl)sulfanyl-6-[2-[4-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione
• SMILES: Cc1cc(SC2C(=O)CC(CCc3cscc3CO)(C(C)C)OC2=O)c(C2CCCC2)cc1N
• InChI: InChI=1S/C27H35NO4S2/c1-16(2)27(9-8-19-14-33-15-20(19)13-29)12-23(30)25(26(31)32-27)34-24-10-17(3)22(28)11-21(24)18-6-4-5-7-18/h10-11,14-16,18,25,29H,4-9,12-13,28H2,1-3H3
• InChIKey: KLBGCZMDTRXMLR-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 89.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.71
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-cyclopentyl-5-methylphenyl)sulfanyl-6-[2-[4-(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-[4-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione (CID 54000243) is 3-(4-amino-2-cyclopentyl-5-methylphenyl)sulfanyl-6-[2-[4-(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-[4-(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-[4-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione is Cc1cc(SC2C(=O)CC(CCc3cscc3CO)(C(C)C)OC2=O)c(C2CCCC2)cc1N.

What is the InChIKey of 3-(4-amino-2-cyclopentyl-5-methylphenyl)sulfanyl-6-[2-[4-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione?

The InChIKey is KLBGCZMDTRXMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO4S2/c1-16(2)27(9-8-19-14-33-15-20(19)13-29)12-23(30)25(26(31)32-27)34-24-10-17(3)22(28)11-21(24)18-6-4-5-7-18/h10-11,14-16,18,25,29H,4-9,12-13,28H2,1-3H3.

What are the key properties of 3-(4-amino-2-cyclopentyl-5-methylphenyl)sulfanyl-6-[2-[4-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione?

3-(4-amino-2-cyclopentyl-5-methylphenyl)sulfanyl-6-[2-[4-(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-[4-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione is sourced from PubChem (CID 54000243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).