[4-[[3-(2-aminosulfanyloxyethenyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-(7-chloro-3,4-dihydro-1H-isothiochromen-1-yl)thiophen-2-yl]methanone

C25H25ClN4O2S3 — CID 144991596

About [4-[[3-(2-aminosulfanyloxyethenyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-(7-chloro-3,4-dihydro-1H-isothiochromen-1-yl)thiophen-2-yl]methanone

[4-[[3-(2-aminosulfanyloxyethenyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-(7-chloro-3,4-dihydro-1H-isothiochromen-1-yl)thiophen-2-yl]methanone (PubChem CID 144991596) has the molecular formula C25H25ClN4O2S3 and a molecular weight of 545.16 g/mol. Its IUPAC name is [4-[[3-(2-aminosulfanyloxyethenyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-(7-chloro-3,4-dihydro-1H-isothiochromen-1-yl)thiophen-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[[3-(2-aminosulfanyloxyethenyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-(7-chloro-3,4-dihydro-1H-isothiochromen-1-yl)thiophen-2-yl]methanone
• PubChem CID: 144991596
• Molecular Formula: C25H25ClN4O2S3
• Molecular Weight: 545.16 g/mol
• Exact Mass: 544.08
• IUPAC Name: [4-[[3-(2-aminosulfanyloxyethenyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-(7-chloro-3,4-dihydro-1H-isothiochromen-1-yl)thiophen-2-yl]methanone
• SMILES: NSOC=CC1CCC(Nc2ncncc2C(=O)c2cc(C3SCCc4ccc(Cl)cc43)cs2)C1
• InChI: InChI=1S/C25H25ClN4O2S3/c26-18-3-2-16-6-8-33-24(20(16)11-18)17-10-22(34-13-17)23(31)21-12-28-14-29-25(21)30-19-4-1-15(9-19)5-7-32-35-27/h2-3,5,7,10-15,19,24H,1,4,6,8-9,27H2,(H,28,29,30)
• InChIKey: LVSCWRHWMXFTGU-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 90.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.16
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(2-aminosulfanyloxyethenyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-(7-chloro-3,4-dihydro-1H-isothiochromen-1-yl)thiophen-2-yl]methanone?

The IUPAC name of [4-[[3-(2-aminosulfanyloxyethenyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-(7-chloro-3,4-dihydro-1H-isothiochromen-1-yl)thiophen-2-yl]methanone (CID 144991596) is [4-[[3-(2-aminosulfanyloxyethenyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-(7-chloro-3,4-dihydro-1H-isothiochromen-1-yl)thiophen-2-yl]methanone.

What is the SMILES notation for [4-[[3-(2-aminosulfanyloxyethenyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-(7-chloro-3,4-dihydro-1H-isothiochromen-1-yl)thiophen-2-yl]methanone?

The canonical SMILES for [4-[[3-(2-aminosulfanyloxyethenyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-(7-chloro-3,4-dihydro-1H-isothiochromen-1-yl)thiophen-2-yl]methanone is NSOC=CC1CCC(Nc2ncncc2C(=O)c2cc(C3SCCc4ccc(Cl)cc43)cs2)C1.

What is the InChIKey of [4-[[3-(2-aminosulfanyloxyethenyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-(7-chloro-3,4-dihydro-1H-isothiochromen-1-yl)thiophen-2-yl]methanone?

The InChIKey is LVSCWRHWMXFTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2S3/c26-18-3-2-16-6-8-33-24(20(16)11-18)17-10-22(34-13-17)23(31)21-12-28-14-29-25(21)30-19-4-1-15(9-19)5-7-32-35-27/h2-3,5,7,10-15,19,24H,1,4,6,8-9,27H2,(H,28,29,30).

What are the key properties of [4-[[3-(2-aminosulfanyloxyethenyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-(7-chloro-3,4-dihydro-1H-isothiochromen-1-yl)thiophen-2-yl]methanone?

[4-[[3-(2-aminosulfanyloxyethenyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-(7-chloro-3,4-dihydro-1H-isothiochromen-1-yl)thiophen-2-yl]methanone has a molecular weight of 545.16 g/mol, XLogP of 6.43, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-(2-aminosulfanyloxyethenyl)cyclopentyl]amino]pyrimidin-5-yl]-[4-(7-chloro-3,4-dihydro-1H-isothiochromen-1-yl)thiophen-2-yl]methanone is sourced from PubChem (CID 144991596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).